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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:53:40 2019
Host name : nazare086.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 2.600
*******************************************************************
*********** 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 1.30000000 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 1.3000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
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: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.981920 0.000000 1.000000 0.000000
IC 17.981920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28104.84 MHz ( 0.937477 cm-1)
@ Nuclear repulsion energy : 31.153846153846 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 0.40 seconds
Total CPU time used in HERMIT: 0.42 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.386051 -1.806110 -0.790261
Huckel EHT eigenvalues for symmetry : 2
-0.804982
Huckel EHT eigenvalues for symmetry : 3
-0.804982
Huckel EHT eigenvalues for symmetry : 5
-26.386099 -1.446408 -0.555470
Huckel EHT eigenvalues for symmetry : 6
-0.655018
Huckel EHT eigenvalues for symmetry : 7
-0.655018
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:53:40 2019
Host name : nazare086.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 -198.620845115 2.02D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001451
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.749874758 4.39D-01 -1.29D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999566
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.756253545 9.34D-02 -6.38D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001549
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.756873295 3.13D-02 -6.20D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000702
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.756921621 6.48D-03 -4.83D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000967
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.756923732 6.27D-04 -2.11D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000917
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.756923758 7.35D-05 -2.56D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000920
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.756923758 5.74D-06 -4.31D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000919
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.756923758 4.27D-07 -2.61D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.756923758207 4.27D-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 -26.42575790 -1.78338030 -0.76379789 0.68361229 0.94251813
2.07615996 2.43540560 3.21597631 3.88106240 6.72623929
7.11472336 8.70305753 8.84023441 9.71920651 13.33471514
21.99533087
2 B3u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
7.31166506 8.71824964 8.86585281
3 B2u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
7.31166506 8.71824964 8.86585281
4 B1g 2.07615996 7.11472336 8.70305753
5 B1u -26.42549582 -1.48725499 0.12305630 0.77651489 1.22923046
2.33472380 3.20816566 3.44453548 5.39955526 7.46617557
8.46739715 8.86584829 9.21338400 11.54269173 14.54158054
22.35959564
6 B2g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
7.85049862 9.02056640 9.48015276
7 B3g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
7.85049862 9.02056640 9.48015276
8 Au 2.33472380 7.46617557 8.86584829
E(LUMO) : 0.12305630 au (symmetry 5)
- E(HOMO) : -0.65751666 au (symmetry 6)
------------------------------------------
gap : 0.78057296 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.756923758207
@ Nuclear repulsion: 31.153846153846
@ Electronic energy: -229.910769912053
@ Final gradient norm: 0.000000427397
Date and time (Linux) : Wed Oct 9 11:53:40 2019
Host name : nazare086.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 -0.0025 0.0034 0.0369 0.0035 -0.0000 0.0540
2 F :s -0.0117 0.6592 0.1754 -0.2049 0.0345 -0.0000 0.3890
3 F :s 0.0039 0.0022 -0.0074 -0.5173 0.1161 -0.0000 0.0491
4 F :s 0.0012 -0.0405 0.0968 2.0598 -0.1988 0.0000 -0.3193
5 F :pz -0.0019 -0.0927 0.6256 -0.0678 -0.0722 0.0000 -0.2599
6 F :pz 0.0007 -0.0168 0.0342 -0.1199 -1.0538 -0.0000 -0.3091
7 F :pz 0.0006 0.0180 -0.0146 0.1998 1.0080 -0.0000 0.4035
8 F :dxx 0.0009 -0.0003 0.0009 -0.0516 0.0079 0.0053 0.0072
9 F :dyy 0.0009 -0.0003 0.0009 -0.0516 0.0079 -0.0053 0.0072
10 F :dzz 0.0008 0.0021 -0.0047 -0.0538 0.0170 -0.0000 -0.0140
11 F :dxx 0.0016 0.0001 -0.0019 -0.3641 0.0667 -0.3464 0.2065
12 F :dyy 0.0016 0.0001 -0.0019 -0.3641 0.0667 0.3464 0.2065
13 F :dzz 0.0015 0.0108 -0.0255 -0.3786 0.1340 -0.0000 -0.3460
14 F :fxxz 0.0001 0.0015 -0.0029 0.0117 0.0672 0.0069 0.0275
15 F :fyyz 0.0001 0.0015 -0.0029 0.0117 0.0672 -0.0069 0.0275
16 F :fzzz 0.0001 -0.0005 0.0003 0.0081 0.0715 0.0000 0.0192
Orbital 8 9 10 11 12 13
1 F :s -0.6558 0.0524 0.2812 -0.0000 -0.0000 0.0500
2 F :s -3.0089 0.1625 0.9227 -0.0000 -0.0000 0.1959
3 F :s 0.9892 -0.0267 -0.3537 0.0000 0.0000 -0.0915
4 F :s -0.7151 0.0390 -0.1111 0.0000 -0.0000 -0.0074
5 F :pz 0.0358 2.4886 -0.1348 0.0000 -0.0000 -0.1295
6 F :pz -0.0458 -4.0088 1.0969 -0.0000 0.0000 2.8510
7 F :pz 0.0683 -0.0995 -0.1834 0.0000 -0.0000 -0.4256
8 F :dxx 0.1397 -0.0090 -0.0910 -0.0199 0.4070 0.1369
9 F :dyy 0.1397 -0.0090 -0.0910 0.0199 -0.4070 0.1369
10 F :dzz 0.1414 -0.0007 -0.0211 -0.0000 0.0000 -0.3189
11 F :dxx 0.8436 0.0463 -0.1153 -0.0077 -0.1934 -0.1464
12 F :dyy 0.8436 0.0463 -0.1153 0.0077 0.1934 -0.1464
13 F :dzz 0.6795 -0.1327 -0.1527 0.0000 0.0000 0.1430
14 F :fxxz -0.0065 0.2745 0.1070 -0.3497 -0.0227 -0.4776
15 F :fyyz -0.0065 0.2745 0.1070 0.3497 0.0227 -0.4776
16 F :fzzz 0.0055 0.2887 -0.3209 0.0000 -0.0000 -0.4283
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
2 F :px 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
3 F :px -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
4 F :dxz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
5 F :dxz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
6 F :fxxx -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
7 F :fxyy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
8 F :fxzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
Orbital 8
1 F :px 0.0635
2 F :px 3.1744
3 F :px -0.4230
4 F :dxz 0.0972
5 F :dxz -0.0179
6 F :fxxx -0.5282
7 F :fxyy -0.5282
8 F :fxzz -0.5719
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
2 F :py 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
3 F :py -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
4 F :dyz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
5 F :dyz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
6 F :fxxy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
7 F :fyyy -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
8 F :fyzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
Orbital 8
1 F :py 0.0635
2 F :py 3.1744
3 F :py -0.4230
4 F :dyz 0.0972
5 F :dyz -0.0179
6 F :fxxy -0.5282
7 F :fyyy -0.5282
8 F :fyzz -0.5719
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0106 0.0399 0.8139
2 F :dxy 0.6928 0.0154 -0.3868
3 F :fxyz -0.0139 0.6995 -0.0454
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0004 0.0030 0.0566 0.1036 -0.0000 -0.1993
2 F :s -0.0121 0.7209 -0.2312 0.0231 0.5812 -0.0000 -0.7307
3 F :s 0.0041 0.0042 -0.0092 -0.2643 0.6766 0.0000 -0.1503
4 F :s 0.0000 0.0197 -0.2903 0.5113 -5.1820 -0.0000 2.9247
5 F :pz -0.0021 0.1024 0.7292 -0.3171 -0.0554 0.0000 -1.0247
6 F :pz 0.0015 -0.0096 -0.0579 -0.5877 -0.4572 0.0000 1.4070
7 F :pz 0.0012 -0.0188 0.3653 1.1558 2.1483 0.0000 -1.2742
8 F :dxx 0.0009 0.0013 -0.0033 -0.0331 0.0457 0.0008 0.0071
9 F :dyy 0.0009 0.0013 -0.0033 -0.0331 0.0457 -0.0008 0.0071
10 F :dzz 0.0009 -0.0008 0.0018 -0.0237 0.0595 0.0000 0.0037
11 F :dxx 0.0018 0.0028 -0.0050 -0.1589 0.5279 -0.3641 -0.4072
12 F :dyy 0.0018 0.0028 -0.0050 -0.1589 0.5279 0.3641 -0.4072
13 F :dzz 0.0014 -0.0015 0.0025 -0.2296 0.5202 0.0000 0.4159
14 F :fxxz -0.0000 0.0001 0.0050 0.0378 0.0306 -0.0034 -0.1033
15 F :fyyz -0.0000 0.0001 0.0050 0.0378 0.0306 0.0034 -0.1033
16 F :fzzz 0.0000 0.0008 0.0057 0.0405 0.0267 -0.0000 -0.0965
Orbital 8 9 10 11 12
1 F :s -0.5828 -0.1399 -0.0000 -0.0443 0.0000
2 F :s -2.7039 -0.7150 -0.0000 -0.2581 0.0000
3 F :s 1.1254 0.1948 -0.0000 0.1546 0.0000
4 F :s -2.5524 -0.1367 0.0000 -0.7702 -0.0000
5 F :pz -0.5315 2.4189 -0.0000 0.4721 0.0000
6 F :pz 0.7391 -4.2427 -0.0000 0.1496 0.0000
7 F :pz 0.8125 -0.4974 -0.0000 0.1207 0.0000
8 F :dxx 0.1466 0.0091 0.0395 -0.1299 0.4104
9 F :dyy 0.1466 0.0091 -0.0395 -0.1299 -0.4104
10 F :dzz 0.1298 0.0304 -0.0000 0.3295 0.0000
11 F :dxx 0.9840 0.1011 -0.0057 0.2177 -0.2181
12 F :dyy 0.9840 0.1011 0.0057 0.2177 0.2181
13 F :dzz 0.8220 0.6961 -0.0000 0.0386 -0.0000
14 F :fxxz -0.0528 0.1948 -0.3548 0.0842 0.0405
15 F :fyyz -0.0528 0.1948 0.3548 0.0842 -0.0405
16 F :fzzz -0.0588 0.3121 0.0000 -0.2334 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
2 F :px -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
3 F :px 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
4 F :dxz -0.0000 0.0073 0.0074 0.0017 -0.0000 -0.3007 -0.3382
5 F :dxz 0.0018 0.0065 0.8488 -0.0776 0.0000 0.0546 0.1884
6 F :fxxx 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
7 F :fxyy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
8 F :fxzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
Orbital 8
1 F :px 0.1944
2 F :px -1.5844
3 F :px 0.0306
4 F :dxz -0.7227
5 F :dxz 0.5926
6 F :fxxx 0.2886
7 F :fxyy 0.2886
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
2 F :py -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
3 F :py 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
4 F :dyz -0.0000 0.0073 0.0074 0.0017 0.0000 -0.3007 -0.3382
5 F :dyz 0.0018 0.0065 0.8488 -0.0776 -0.0000 0.0546 0.1884
6 F :fxxy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
7 F :fyyy 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
8 F :fyzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
Orbital 8
1 F :py 0.1944
2 F :py -1.5844
3 F :py 0.0306
4 F :dyz -0.7227
5 F :dyz 0.5926
6 F :fxxy 0.2886
7 F :fyyy 0.2886
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0017 -0.0790 -0.8208
2 F :dxy 0.7282 0.0115 0.4362
3 F :fxyz 0.0068 0.7095 -0.0810
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:53:40 2019
Host name : nazare086.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 -26.4258
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4255
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 : -199.2784865164897781
Iter. 1: Coupled cluster CC2 energy : -199.2784639004735538
Iter. 2: Coupled cluster CC2 energy : -199.2846385557959366
Iter. 3: Coupled cluster CC2 energy : -199.2856287938109290
Iter. 4: Coupled cluster CC2 energy : -199.2855731150700080
Iter. 5: Coupled cluster CC2 energy : -199.2855663228604328
Iter. 6: Coupled cluster CC2 energy : -199.2855737314203566
Iter. 7: Coupled cluster CC2 energy : -199.2855733785224857
Iter. 8: Coupled cluster CC2 energy : -199.2855733499812345
Iter. 9: Coupled cluster CC2 energy : -199.2855733484178415
CC2 energy converged to within 0.10D-07 is -199.285573348418
Final 2-norm of the CC vector function: 7.14974095D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7569237582
Total MP2 energy: -199.2784865165
Total CC2 energy: -199.2855733484
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0008355222 27.2341199253
2 1.0953527949 29.8060657464
3 1.1079495459 30.1488407797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.284737826227172
@@ 1 2 -198.190220553556458
@@ 1 3 -198.177623802483339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1395 %
Double Excitation Contribution : 7.8605 %
||T1||/||T2|| : 3.4237
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 | | 0.240543 |
| 5 5 | 1 1 | 41 | | 0.910658 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.127309 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.144547 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.067621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191979
Printed all double excitations greater than 0.056073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1233 %
Double Excitation Contribution : 3.8767 %
||T1||/||T2|| : 4.9795
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 | | 0.914789 |
| 5 5 | 1 1 | 41 | | -0.218116 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.063590 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.054940 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.060250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.196085
Printed all double excitations greater than 0.039379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1784 %
Double Excitation Contribution : 2.8216 %
||T1||/||T2|| : 5.8686
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 | | -0.565218 |
| 3 3 | 1 1 | 34 | | 0.565218 |
| 6 6 | 1 1 | 55 | | -0.407034 |
| 7 7 | 1 1 | 62 | | 0.407034 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037035 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037035 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.062458 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.062458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197158
Printed all double excitations greater than 0.033595
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9121690520 24.8213825386
2 1.0100407448 27.4846067740
3 1.0657067823 28.9993567077
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.373404296411167
@@ 1 2 -198.275532603634076
@@ 1 3 -198.219866566142173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7554 %
Double Excitation Contribution (+/-): 0.2499 % / 0.9947 %
||T1||/||T2|| : 8.9078
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 | | 0.951758 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.044051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.3356 % / 0.4056 %
||T1||/||T2|| : 11.5724
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 | | 0.422838 |
| 2 2 | 1 1 | 27 | | 0.452119 |
| 3 3 | 1 1 | 34 | | 0.452119 |
| 6 6 | 1 1 | 55 | | 0.423390 |
| 7 7 | 1 1 | 62 | | 0.423390 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.017595 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.017595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1337 %
Double Excitation Contribution (+/-): 0.2663 % / 0.6001 %
||T1||/||T2|| : 10.6973
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 | | -0.529595 |
| 3 3 | 1 1 | 34 | | 0.529595 |
| 6 6 | 1 1 | 55 | | -0.462304 |
| 7 7 | 1 1 | 62 | | 0.462304 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.021938 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.021938 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025031 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025031 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.019445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018615
*******************************************************************************
--------------------------
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 0.1967561719 5.3540077898
2 0.9294686187 25.2921276936
3 0.9944607953 27.0606547821
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.088817176498992
@@ 2 2 -198.356104729753582
@@ 2 3 -198.291112553136941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9050 %
Double Excitation Contribution : 4.0950 %
||T1||/||T2|| : 4.8394
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 | | 0.970067 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.131277 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.043659 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.043124 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.045290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4346 %
Double Excitation Contribution : 5.5654 %
||T1||/||T2|| : 4.1192
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 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.050849 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.118212 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053147 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.062084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2886 %
Double Excitation Contribution : 6.7114 %
||T1||/||T2|| : 3.7283
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 | | 0.962188 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.066187 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063122 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.167045 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.053056 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051813
*******************************************************************************
--------------------------
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 0.1479006761 4.0245821220
2 0.9054432713 24.6383647361
3 0.9714344886 26.4340771032
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.137672672327540
@@ 2 2 -198.380130077101200
@@ 2 3 -198.314138859852619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8420 %
Double Excitation Contribution (+/-): 0.2807 % / 0.8773 %
||T1||/||T2|| : 9.2390
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 | | 0.982775 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.055523 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.027564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4371 %
Double Excitation Contribution (+/-): 0.5322 % / 1.0308 %
||T1||/||T2|| : 7.9361
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 | | 0.343060 |
| 5 6 | 2 1 | 39 | | 0.918663 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.048900 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.048422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8713 %
Double Excitation Contribution (+/-): 1.2340 % / 1.8947 %
||T1||/||T2|| : 5.5644
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 | | 0.922005 |
| 5 6 | 2 1 | 39 | | -0.306212 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.078395 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.045504 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.047282 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.088483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035376
*******************************************************************************
--------------------------
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 0.1967561719 5.3540077898
2 0.9294686187 25.2921276936
3 0.9944607953 27.0606547821
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.088817176498992
@@ 3 2 -198.356104729753582
@@ 3 3 -198.291112553136941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9050 %
Double Excitation Contribution : 4.0950 %
||T1||/||T2|| : 4.8394
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 | | 0.970067 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.043659 |
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.043124 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.131277 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.045290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4346 %
Double Excitation Contribution : 5.5654 %
||T1||/||T2|| : 4.1192
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 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.050849 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.118212 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.062084 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2886 %
Double Excitation Contribution : 6.7114 %
||T1||/||T2|| : 3.7283
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 | | 0.962188 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.066187 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053792 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063122 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.167045 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051813
*******************************************************************************
--------------------------
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 0.1479006761 4.0245821220
2 0.9054432713 24.6383647361
3 0.9714344886 26.4340771032
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.137672672327540
@@ 3 2 -198.380130077101200
@@ 3 3 -198.314138859852619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8420 %
Double Excitation Contribution (+/-): 0.2807 % / 0.8773 %
||T1||/||T2|| : 9.2390
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 | | 0.982775 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.055523 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.027564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4371 %
Double Excitation Contribution (+/-): 0.5322 % / 1.0308 %
||T1||/||T2|| : 7.9361
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 | | 0.343060 |
| 5 7 | 2 1 | 42 | | 0.918663 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.048900 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.048422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8713 %
Double Excitation Contribution (+/-): 1.2340 % / 1.8947 %
||T1||/||T2|| : 5.5644
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 | | 0.922005 |
| 5 7 | 2 1 | 42 | | -0.306212 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.078395 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.045504 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.047282 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.088483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035376
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1026431422 30.0044461891
2 1.1079490818 30.1488281505
3 1.1218297421 30.5265401299
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.182930206208084
@@ 4 2 -198.177624266598883
@@ 4 3 -198.163743606336681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2643 %
Double Excitation Contribution : 2.7357 %
||T1||/||T2|| : 5.9627
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 | | 0.535705 |
| 3 2 | 1 1 | 7 | | -0.535705 |
| 6 7 | 1 1 | 31 | | 0.445384 |
| 7 6 | 1 1 | 24 | | -0.445384 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.054086 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.054086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8017 %
Double Excitation Contribution : 3.1983 %
||T1||/||T2|| : 5.5015
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 | | -0.564127 |
| 3 2 | 1 1 | 7 | | -0.564127 |
| 6 7 | 1 1 | 31 | | -0.406235 |
| 7 6 | 1 1 | 24 | | -0.406235 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.062341 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.062341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7951 %
Double Excitation Contribution : 8.2049 %
||T1||/||T2|| : 3.3448
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 | | -0.374241 |
| 3 2 | 1 1 | 7 | | -0.374241 |
| 6 7 | 1 1 | 31 | | 0.564173 |
| 7 6 | 1 1 | 24 | | 0.564173 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.101080 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.101080 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.108800 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.108800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057288
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0657054223 28.9993197008
2 1.1031978731 30.0195411842
3 1.1213232393 30.5127574872
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.219867926120173
@@ 4 2 -198.182375475331128
@@ 4 3 -198.164250109151737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1336 %
Double Excitation Contribution (+/-): 0.2663 % / 0.6001 %
||T1||/||T2|| : 10.6969
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 | | -0.529606 |
| 3 2 | 1 1 | 7 | | -0.529606 |
| 6 7 | 1 1 | 31 | | -0.462291 |
| 7 6 | 1 1 | 24 | | -0.462291 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.021942 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.021942 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.025034 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.025034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9756 %
Double Excitation Contribution (+/-): 0.2893 % / 0.7351 %
||T1||/||T2|| : 9.8296
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 | | -0.547889 |
| 3 2 | 1 1 | 7 | | 0.547889 |
| 6 7 | 1 1 | 31 | | -0.440140 |
| 7 6 | 1 1 | 24 | | 0.440140 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.024929 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.024929 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.028284 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.028284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3259 %
Double Excitation Contribution (+/-): 1.5026 % / 2.1715 %
||T1||/||T2|| : 5.1203
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 | | -0.449032 |
| 3 2 | 1 1 | 7 | | -0.449032 |
| 6 7 | 1 1 | 31 | | 0.528384 |
| 7 6 | 1 1 | 24 | | 0.528384 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.054995 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.054995 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.047173 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.050465 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.047173 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.050465 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.059279 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.059279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038336
*******************************************************************************
--------------------------
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 0.5909807146 16.0814032856
2 0.9729533785 26.4754082001
3 1.0419499494 28.3529004019
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.694592633818559
@@ 5 2 -198.312619969942119
@@ 5 3 -198.243623398973341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8977 %
Double Excitation Contribution : 3.1023 %
||T1||/||T2|| : 5.5888
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 | | 0.197232 |
| 3 7 | 1 1 | 63 | | 0.197232 |
| 5 1 | 1 2 | 15 | | 0.928243 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088243 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.037430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3037 %
Double Excitation Contribution : 4.6963 %
||T1||/||T2|| : 4.5048
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 | | -0.688744 |
| 3 7 | 1 1 | 63 | | 0.688744 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.090423 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.090423 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.066473 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.066473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7465 %
Double Excitation Contribution : 6.2535 %
||T1||/||T2|| : 3.8718
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 | | 0.588744 |
| 3 7 | 1 1 | 63 | | 0.588744 |
| 5 1 | 1 1 | 1 | | -0.198594 |
| 5 1 | 1 2 | 15 | | -0.199117 |
| 5 1 | 2 2 | 16 | | -0.372209 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.101974 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.101974 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.055317 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061982 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050965 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050965 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193646
Printed all double excitations greater than 0.050014
*******************************************************************************
--------------------------
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 0.3043342630 8.2813565595
2 0.9120286915 24.8175631354
3 0.9489473206 25.8221701357
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.981239085389916
@@ 5 2 -198.373544656900691
@@ 5 3 -198.336626027824195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.1271 % / 0.3560 %
||T1||/||T2|| : 14.3527
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 | | 0.982249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.015572 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6860 %
Double Excitation Contribution (+/-): 0.5640 % / 0.7500 %
||T1||/||T2|| : 8.6663
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 | | 0.676829 |
| 3 7 | 1 1 | 63 | | 0.676829 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.041032 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.041032 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.035502 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.035502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3642 %
Double Excitation Contribution (+/-): 0.6157 % / 1.0201 %
||T1||/||T2|| : 7.7545
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 | | 0.695490 |
| 3 7 | 1 1 | 63 | | -0.695490 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.043439 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.043439 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.026610 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.026610 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.040335 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.040335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025580
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400056190 9.2520235328
2 0.8472852659 23.0558049053
3 1.0612480148 28.8780274714
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.945567729393929
@@ 6 2 -198.438288082539458
@@ 6 3 -198.224325333667139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4961 %
Double Excitation Contribution : 5.5039 %
||T1||/||T2|| : 4.1435
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 | | 0.963495 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.050861 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.165029 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.050296 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.059069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9199 %
Double Excitation Contribution : 5.0801 %
||T1||/||T2|| : 4.3226
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 | | 0.968259 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.127110 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.053240 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061584 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046193 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.045093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5672 %
Double Excitation Contribution : 4.4328 %
||T1||/||T2|| : 4.6432
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 | | 0.593800 |
| 5 2 | 2 1 | 16 | | 0.771112 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.052639 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.064378 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.074977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042109
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3022600184 8.2249134929
2 0.8267830209 22.4979104392
3 1.0452521136 28.4427568603
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.983313329984895
@@ 6 2 -198.458790327546211
@@ 6 3 -198.240321234787103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6331 %
Double Excitation Contribution (+/-): 0.2804 % / 1.0865 %
||T1||/||T2|| : 8.4947
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 | | 0.982291 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.023884 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.067117 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024728 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1926 %
Double Excitation Contribution (+/-): 0.6841 % / 1.1233 %
||T1||/||T2|| : 7.3708
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 | | 0.979595 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.061290 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2583 %
Double Excitation Contribution (+/-): 0.5919 % / 1.1498 %
||T1||/||T2|| : 7.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.602411 |
| 5 2 | 2 1 | 16 | | 0.778274 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.030982 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.033215 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.046754 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.040391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026395
*******************************************************************************
--------------------------
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. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400056190 9.2520235328
2 0.8472852659 23.0558049053
3 1.0612480148 28.8780274714
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.945567729393900
@@ 7 2 -198.438288082539458
@@ 7 3 -198.224325333667139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4961 %
Double Excitation Contribution : 5.5039 %
||T1||/||T2|| : 4.1435
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 | | 0.963495 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.050861 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.165029 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.059069 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.050296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9199 %
Double Excitation Contribution : 5.0801 %
||T1||/||T2|| : 4.3226
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 | | 0.968259 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.127110 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.053240 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061584 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046193 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.045093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5672 %
Double Excitation Contribution : 4.4328 %
||T1||/||T2|| : 4.6432
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 | | 0.593800 |
| 5 3 | 2 1 | 19 | | 0.771112 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.052639 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.064378 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.074977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042109
*******************************************************************************
--------------------------
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. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3022600184 8.2249134929
2 0.8267830209 22.4979104392
3 1.0452521136 28.4427568603
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.983313329984895
@@ 7 2 -198.458790327546211
@@ 7 3 -198.240321234787103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6331 %
Double Excitation Contribution (+/-): 0.2804 % / 1.0865 %
||T1||/||T2|| : 8.4947
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 | | 0.982291 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.023884 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.067117 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029238 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1926 %
Double Excitation Contribution (+/-): 0.6841 % / 1.1233 %
||T1||/||T2|| : 7.3708
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 | | 0.979595 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.061290 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2583 %
Double Excitation Contribution (+/-): 0.5919 % / 1.1498 %
||T1||/||T2|| : 7.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.602411 |
| 5 3 | 2 1 | 19 | | 0.778274 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.030982 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.033215 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.046754 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.040391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026395
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9719146564 26.4471431344
2 0.9729547447 26.4754453771
3 1.2546885601 34.1418124718
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.313658692023665
@@ 8 2 -198.312618603710860
@@ 8 3 -198.030884788351187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4951 %
Double Excitation Contribution : 4.5049 %
||T1||/||T2|| : 4.6041
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 | | -0.688910 |
| 3 6 | 1 1 | 24 | | 0.689058 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.089932 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.089913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3036 %
Double Excitation Contribution : 4.6964 %
||T1||/||T2|| : 4.5048
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 | | 0.688771 |
| 3 6 | 1 1 | 24 | | 0.688717 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.090414 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.090424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4588 %
Double Excitation Contribution : 6.5412 %
||T1||/||T2|| : 3.7799
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 | | -0.682394 |
| 7 2 | 1 1 | 7 | | -0.683713 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.054120 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.054017 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.116188 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.115954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193348
Printed all double excitations greater than 0.051151
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9489478404 25.8221842794
2 0.9724428554 26.4615161606
3 1.2401042828 33.7449541000
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.336625508053942
@@ 8 2 -198.313130493015933
@@ 8 3 -198.045469065607108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3642 %
Double Excitation Contribution (+/-): 0.6157 % / 1.0201 %
||T1||/||T2|| : 7.7545
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 | | 0.695488 |
| 3 6 | 1 1 | 24 | | 0.695492 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.043437 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.043437 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.040333 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.040333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1372 %
Double Excitation Contribution (+/-): 0.6972 % / 1.1657 %
||T1||/||T2|| : 7.2582
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 | | -0.698485 |
| 3 6 | 1 1 | 24 | | 0.698486 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045615 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.045615 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.042398 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.042398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1420 %
Double Excitation Contribution (+/-): 1.1260 % / 1.7320 %
||T1||/||T2|| : 5.8301
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 | | -0.694489 |
| 7 2 | 1 1 | 7 | | -0.694550 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.054693 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.059984 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.054692 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.059983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197121
Printed all double excitations greater than 0.033811
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 : -199.2855733484178415
Iter. 1: Coupled cluster CCSD energy : -199.2713571680997120
Iter. 2: Coupled cluster CCSD energy : -199.2798426811765751
Iter. 3: Coupled cluster CCSD energy : -199.2820812084236479
Iter. 4: Coupled cluster CCSD energy : -199.2822770383192506
Iter. 5: Coupled cluster CCSD energy : -199.2823145134651952
Iter. 6: Coupled cluster CCSD energy : -199.2822969236549113
Iter. 7: Coupled cluster CCSD energy : -199.2822927306196732
Iter. 8: Coupled cluster CCSD energy : -199.2822910238533893
Iter. 9: Coupled cluster CCSD energy : -199.2822905893939094
Iter. 10: Coupled cluster CCSD energy : -199.2822904717085919
Iter. 11: Coupled cluster CCSD energy : -199.2822904141950175
Iter. 12: Coupled cluster CCSD energy : -199.2822904125219736
CCSD energy converged to within 0.10D-07 is -199.282290412522
Final 2-norm of the CC vector function: 2.82210225D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.2855733484
Total CCSD energy: -199.2822904125
+--------------------------------------------+
! 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 0.5514001152 15.0043603890
2 0.5589043828 15.2085618982
3 0.9235420504 25.1308575667
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.730890297288710
@@ 1 2 -198.723386029677528
@@ 1 3 -198.358748362152795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2200 %
Double Excitation Contribution : 99.7800 %
||T1||/||T2|| : 0.0470
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 | | -0.014593 |
| 3 3 | 1 1 | 34 | | 0.014593 |
| 6 6 | 1 1 | 55 | | 0.028088 |
| 7 7 | 1 1 | 62 | | -0.028088 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607249 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607249 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.314200 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.314200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.009381
Printed all double excitations greater than 0.199780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6813 %
Double Excitation Contribution : 99.3187 %
||T1||/||T2|| : 0.0828
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 | | -0.066356 |
| 6 6 | 1 1 | 55 | | 0.028348 |
| 7 7 | 1 1 | 62 | | 0.028348 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598367 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598367 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.326160 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.326160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.016508
Printed all double excitations greater than 0.199318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4446 %
Double Excitation Contribution : 30.5554 %
||T1||/||T2|| : 1.5076
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 | | 0.812403 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.120650 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.439663 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.124498 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.141653 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.141653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.166667
Printed all double excitations greater than 0.110554
--------------------------
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 0.9003283971 24.4991819297
2 1.0033786166 27.3033210439
3 1.0607321379 28.8639897474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.381962015383976
@@ 1 2 -198.278911795937489
@@ 1 3 -198.221558274652466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2128 %
Double Excitation Contribution (+/-): 0.2146 % / 1.5726 %
||T1||/||T2|| : 7.4132
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 | | 0.951536 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0565 %
Double Excitation Contribution (+/-): 0.3107 % / 0.6329 %
||T1||/||T2|| : 10.2462
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 | | 0.422376 |
| 2 2 | 1 1 | 27 | | 0.455369 |
| 3 3 | 1 1 | 34 | | 0.455369 |
| 6 6 | 1 1 | 55 | | 0.420869 |
| 7 7 | 1 1 | 62 | | 0.420869 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.022451 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.022451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.1972 % / 0.8259 %
||T1||/||T2|| : 9.8356
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 | | -0.524387 |
| 3 3 | 1 1 | 34 | | 0.524387 |
| 6 6 | 1 1 | 55 | | -0.467279 |
| 7 7 | 1 1 | 62 | | 0.467279 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.028949 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020230
*******************************************************************************
--------------------------
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 0.1928781894 5.2484825178
2 0.9388590528 25.5476544054
3 0.9999158370 27.2090940188
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.089412223108923
@@ 2 2 -198.343431359697831
@@ 2 3 -198.282374575502047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0766 %
Double Excitation Contribution : 5.9234 %
||T1||/||T2|| : 3.9852
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 | | 0.960266 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.183566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1652 %
Double Excitation Contribution : 5.8348 %
||T1||/||T2|| : 4.0173
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 | | 0.235467 |
| 5 6 | 2 1 | 39 | | 0.931523 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058086 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075911 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.084857 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.059608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5379 %
Double Excitation Contribution : 88.4621 %
||T1||/||T2|| : 0.3611
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 | | 0.241644 |
| 1 2 | 2 1 | 16 | | -0.111097 |
| 5 6 | 1 1 | 38 | | 0.173107 |
| 5 6 | 2 1 | 39 | | 0.072112 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.205070 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.887181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.067935
Printed all double excitations greater than 0.188109
*******************************************************************************
--------------------------
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 0.1445843923 3.9343414492
2 0.9081789558 24.7128064968
3 0.9465707233 25.7574996324
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.137706020237232
@@ 2 2 -198.374111456755713
@@ 2 3 -198.335719689268160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6096 %
Double Excitation Contribution (+/-): 0.1927 % / 1.1976 %
||T1||/||T2|| : 8.4216
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 | | 0.980828 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.072536 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.3231 % / 1.2132 %
||T1||/||T2|| : 8.0058
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 | | 0.449702 |
| 5 6 | 2 1 | 39 | | 0.869232 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.033036 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034302 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.041715 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0105 %
Double Excitation Contribution (+/-): 2.7861 % / 73.2035 %
||T1||/||T2|| : 0.5621
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 | | 0.335932 |
| 1 2 | 2 1 | 16 | | -0.216210 |
| 2 1 | 1 2 | 8 | | 0.115547 |
| 5 6 | 1 1 | 38 | | 0.209975 |
| 5 6 | 3 1 | 40 | | -0.098530 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.098001
Printed all double excitations greater than 0.174344
*******************************************************************************
--------------------------
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 0.1928781894 5.2484825178
2 0.9388590528 25.5476544054
3 0.9999158370 27.2090940188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.089412223108923
@@ 3 2 -198.343431359697831
@@ 3 3 -198.282374575502047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0766 %
Double Excitation Contribution : 5.9234 %
||T1||/||T2|| : 3.9852
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 | | 0.960266 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.183566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1652 %
Double Excitation Contribution : 5.8348 %
||T1||/||T2|| : 4.0173
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 | | 0.235467 |
| 5 7 | 2 1 | 42 | | 0.931523 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058086 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.084857 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075911 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.059608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5379 %
Double Excitation Contribution : 88.4621 %
||T1||/||T2|| : 0.3611
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 | | 0.241644 |
| 1 3 | 2 1 | 19 | | -0.111097 |
| 5 7 | 1 1 | 41 | | 0.173107 |
| 5 7 | 2 1 | 42 | | 0.072112 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.205070 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.887181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.067935
Printed all double excitations greater than 0.188109
*******************************************************************************
--------------------------
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 0.1445843923 3.9343414492
2 0.9081789558 24.7128064968
3 0.9465707233 25.7574996324
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.137706020237232
@@ 3 2 -198.374111456755713
@@ 3 3 -198.335719689268160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6096 %
Double Excitation Contribution (+/-): 0.1927 % / 1.1976 %
||T1||/||T2|| : 8.4216
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 | | 0.980828 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.072536 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.3231 % / 1.2132 %
||T1||/||T2|| : 8.0058
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 | | 0.449702 |
| 5 7 | 2 1 | 42 | | 0.869232 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.033036 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034302 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.041715 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0105 %
Double Excitation Contribution (+/-): 2.7861 % / 73.2035 %
||T1||/||T2|| : 0.5621
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 | | 0.335932 |
| 1 3 | 2 1 | 19 | | -0.216210 |
| 3 1 | 1 2 | 8 | | 0.115547 |
| 5 7 | 1 1 | 41 | | 0.209975 |
| 5 7 | 3 1 | 43 | | -0.098530 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.098001
Printed all double excitations greater than 0.174344
*******************************************************************************
--------------------------
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 0.5514011279 15.0043879453
2 1.0809969716 29.4154239240
3 1.0984998171 29.8917005773
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.730889284613994
@@ 4 2 -198.201293440921120
@@ 4 3 -198.183790595437529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1137 %
Double Excitation Contribution : 99.8863 %
||T1||/||T2|| : 0.0337
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 | | -0.010491 |
| 3 2 | 1 1 | 7 | | -0.010491 |
| 6 7 | 1 1 | 31 | | 0.020189 |
| 7 6 | 1 1 | 24 | | 0.020189 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.872819 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.451618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.006743
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5860 %
Double Excitation Contribution : 61.4140 %
||T1||/||T2|| : 0.7927
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 | | -0.346086 |
| 3 2 | 1 1 | 7 | | -0.346086 |
| 6 7 | 1 1 | 31 | | -0.269629 |
| 7 6 | 1 1 | 24 | | -0.269629 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.329818 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.665972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.124235
Printed all double excitations greater than 0.156734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5852 %
Double Excitation Contribution : 3.4148 %
||T1||/||T2|| : 5.3183
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 | | 0.516195 |
| 3 2 | 1 1 | 7 | | -0.516195 |
| 6 7 | 1 1 | 31 | | 0.464139 |
| 7 6 | 1 1 | 24 | | -0.464139 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.056397 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.056397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036958
*******************************************************************************
--------------------------
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 0.5374723222 14.6253658611
2 1.0127586625 27.5585650778
3 1.0607334291 28.8640248838
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.744818090341340
@@ 4 2 -198.269531750002102
@@ 4 3 -198.221556983415553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4353 %
Double Excitation Contribution (+/-): 0.1064 % / 99.4583 %
||T1||/||T2|| : 0.0661
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 | | -0.017310 |
| 3 2 | 1 1 | 7 | | 0.017310 |
| 6 7 | 1 1 | 31 | | 0.040816 |
| 7 6 | 1 1 | 24 | | -0.040816 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.893225 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.403266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.013195
Printed all double excitations greater than 0.199564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8133 %
Double Excitation Contribution (+/-): 0.1170 % / 83.0698 %
||T1||/||T2|| : 0.4496
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 | | -0.242272 |
| 3 2 | 1 1 | 7 | | 0.242272 |
| 6 7 | 1 1 | 31 | | -0.157434 |
| 7 6 | 1 1 | 24 | | 0.157434 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.348869 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.804859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.082008
Printed all double excitations greater than 0.182414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.1976 % / 0.8255 %
||T1||/||T2|| : 9.8358
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 | | -0.524363 |
| 3 2 | 1 1 | 7 | | -0.524363 |
| 6 7 | 1 1 | 31 | | -0.467305 |
| 7 6 | 1 1 | 24 | | -0.467305 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.028917 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.028917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020230
*******************************************************************************
--------------------------
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 0.5876442368 15.9906131059
2 0.9805008971 26.6807866302
3 1.0343177831 28.1452185905
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.694646175737148
@@ 5 2 -198.301789515386872
@@ 5 3 -198.247972629444490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3198 %
Double Excitation Contribution : 4.6802 %
||T1||/||T2|| : 4.5129
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 | | 0.196551 |
| 3 7 | 1 1 | 63 | | 0.196551 |
| 5 1 | 1 2 | 15 | | 0.918702 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.120456 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.056169 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.056169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7531 %
Double Excitation Contribution : 7.2469 %
||T1||/||T2|| : 3.5776
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 | | -0.675474 |
| 3 7 | 1 1 | 63 | | 0.675474 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.080766 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.080766 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.061878 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061878 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.114677 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.114677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0641 %
Double Excitation Contribution : 51.9359 %
||T1||/||T2|| : 0.9620
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 | | 0.358415 |
| 3 7 | 1 1 | 63 | | 0.358415 |
| 5 1 | 1 1 | 1 | | -0.386126 |
| 5 1 | 2 2 | 16 | | -0.231439 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.161635 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.458715 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.458715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.138657
Printed all double excitations greater than 0.144133
*******************************************************************************
--------------------------
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 0.2910869069 7.9208776624
2 0.5995075909 16.3134313926
3 0.6018136693 16.3761829787
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.991203505613100
@@ 5 2 -198.682782821627967
@@ 5 3 -198.680476743202348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4437 %
Double Excitation Contribution (+/-): 0.1157 % / 0.4406 %
||T1||/||T2|| : 13.3705
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 | | 0.981274 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003973 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009564 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011554 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008510 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005695 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004013 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003405 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008558 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003327 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | 0.003105 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006200 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013839 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004074 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004101 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004101 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.012797 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005888 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005162 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006069 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006069 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009282 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005325 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003288 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003288 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.010713 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009667 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005924 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003148 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008558 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007509 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004480 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004367 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003684 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005285 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006556 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003086 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003616 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004367 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003684 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003860 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005285 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006556 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003086 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003616 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003953 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006678 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | 0.003015 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005683 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003953 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006678 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004181 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005385 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003650 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004752 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003021 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003693 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005385 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003650 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004752 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003021 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003693 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003789 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003125 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003460 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003166 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005728 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004156 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005790 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003518 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004881 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003724 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004672 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004432 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003323 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003321 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007404 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009596 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004156 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005790 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003518 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004881 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003724 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004672 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004432 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003323 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003321 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007404 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009596 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003270 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003270 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007816 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003102 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003102 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004509 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004162 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009240 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003129 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004773 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003550 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005486 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003467 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005131 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005554 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004006 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003270 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003270 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003102 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007816 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003102 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004509 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004162 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009240 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003129 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004773 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003550 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005486 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003467 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005131 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005554 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.002983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7021 %
Double Excitation Contribution (+/-): 0.1016 % / 99.1963 %
||T1||/||T2|| : 0.0841
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 | | -0.052069 |
| 3 7 | 1 1 | 63 | | 0.052069 |
| 6 2 | 1 1 | 29 | | 0.024149 |
| 7 3 | 1 1 | 36 | | -0.024149 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.693908 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.693908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.016758
Printed all double excitations greater than 0.199297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9679 %
Double Excitation Contribution (+/-): 0.0980 % / 98.9341 %
||T1||/||T2|| : 0.0989
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 | | -0.055433 |
| 3 7 | 1 1 | 63 | | -0.055433 |
| 5 1 | 1 1 | 1 | | -0.029257 |
| 5 1 | 1 2 | 15 | | -0.034209 |
| 6 2 | 1 1 | 29 | | 0.022647 |
| 7 3 | 1 1 | 36 | | 0.022647 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692870 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.019677
Printed all double excitations greater than 0.199030
*******************************************************************************
--------------------------
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 0.3233086698 8.7976764322
2 0.8594037598 23.3855658994
3 0.8770940297 23.8669426314
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.958981742727900
@@ 6 2 -198.422886652721331
@@ 6 3 -198.405196382785419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9857 %
Double Excitation Contribution : 11.0143 %
||T1||/||T2|| : 2.8424
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 | | 0.934303 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.279403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188664
Printed all double excitations greater than 0.066376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7378 %
Double Excitation Contribution : 7.2622 %
||T1||/||T2|| : 3.5735
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 | | 0.949227 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.111951 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.159987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192601
Printed all double excitations greater than 0.053897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4230 %
Double Excitation Contribution : 89.5770 %
||T1||/||T2|| : 0.3411
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 | | -0.134697 |
| 5 2 | 1 1 | 15 | | 0.272726 |
| 5 2 | 2 1 | 16 | | -0.077300 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.901689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.064569
Printed all double excitations greater than 0.189290
*******************************************************************************
--------------------------
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 0.2948385065 8.0229638812
2 0.8048400032 21.9008105550
3 0.8367597805 22.7693918797
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.987451905987797
@@ 6 2 -198.477450409307693
@@ 6 3 -198.445530631982962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9177 %
Double Excitation Contribution (+/-): 0.1651 % / 1.9172 %
||T1||/||T2|| : 6.8573
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 | | 0.977920 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.109102 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0598 %
Double Excitation Contribution (+/-): 2.1133 % / 73.8269 %
||T1||/||T2|| : 0.5629
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 | | 0.194027 |
| 1 6 | 2 1 | 40 | | -0.241825 |
| 5 2 | 1 1 | 15 | | 0.350976 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.820023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.098102
Printed all double excitations greater than 0.174287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3012 %
Double Excitation Contribution (+/-): 0.4663 % / 2.2325 %
||T1||/||T2|| : 6.0044
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 | | 0.966362 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.057387 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.097734 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.034060 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.043621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032856
*******************************************************************************
--------------------------
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 0.3233086698 8.7976764322
2 0.8594037598 23.3855658994
3 0.8770940297 23.8669426314
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.958981742727900
@@ 7 2 -198.422886652721331
@@ 7 3 -198.405196382785419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9857 %
Double Excitation Contribution : 11.0143 %
||T1||/||T2|| : 2.8424
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 | | 0.934303 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.279403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188664
Printed all double excitations greater than 0.066376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7378 %
Double Excitation Contribution : 7.2622 %
||T1||/||T2|| : 3.5735
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 | | 0.949227 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.111951 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.159987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192601
Printed all double excitations greater than 0.053897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4230 %
Double Excitation Contribution : 89.5770 %
||T1||/||T2|| : 0.3411
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 | | -0.134697 |
| 5 3 | 1 1 | 18 | | 0.272726 |
| 5 3 | 2 1 | 19 | | -0.077300 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.901689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.064569
Printed all double excitations greater than 0.189290
*******************************************************************************
--------------------------
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 0.2948385065 8.0229638812
2 0.8048400032 21.9008105550
3 0.8367597805 22.7693918797
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.987451905987797
@@ 7 2 -198.477450409307693
@@ 7 3 -198.445530631982962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9177 %
Double Excitation Contribution (+/-): 0.1651 % / 1.9172 %
||T1||/||T2|| : 6.8573
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 | | 0.977920 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.109102 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0598 %
Double Excitation Contribution (+/-): 2.1133 % / 73.8269 %
||T1||/||T2|| : 0.5629
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 | | 0.194027 |
| 1 7 | 2 1 | 43 | | -0.241825 |
| 5 3 | 1 1 | 18 | | 0.350976 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.820023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.098102
Printed all double excitations greater than 0.174287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3012 %
Double Excitation Contribution (+/-): 0.4663 % / 2.2325 %
||T1||/||T2|| : 6.0044
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 | | 0.966362 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.057387 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.097734 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.034060 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.043621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032856
*******************************************************************************
--------------------------
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 0.5965166588 16.2320439905
2 0.9804996763 26.6807534104
3 0.9822354639 26.7279865917
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.685773753712112
@@ 8 2 -198.301790736188963
@@ 8 3 -198.300054948665178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1693 %
Double Excitation Contribution : 99.8307 %
||T1||/||T2|| : 0.0412
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 | | 0.025308 |
| 3 6 | 1 1 | 24 | | -0.025308 |
| 6 3 | 1 1 | 14 | | -0.012460 |
| 7 2 | 1 1 | 7 | | 0.012460 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.696090 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.696090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.008230
Printed all double excitations greater than 0.199831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7529 %
Double Excitation Contribution : 7.2471 %
||T1||/||T2|| : 3.5775
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 | | 0.675475 |
| 3 6 | 1 1 | 24 | | 0.675471 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080781 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080782 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.114682 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.114682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7581 %
Double Excitation Contribution : 4.2419 %
||T1||/||T2|| : 4.7513
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 | | -0.685881 |
| 3 6 | 1 1 | 24 | | 0.685860 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.083620 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.083622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041192
*******************************************************************************
--------------------------
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 0.5995074433 16.3134273771
2 0.9481198596 25.7996537780
3 0.9567690910 26.0350113352
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.682782969193624
@@ 8 2 -198.334170552874696
@@ 8 3 -198.325521321530573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7019 %
Double Excitation Contribution (+/-): 0.1015 % / 99.1965 %
||T1||/||T2|| : 0.0841
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 | | -0.052065 |
| 3 6 | 1 1 | 24 | | -0.052065 |
| 6 3 | 1 1 | 14 | | 0.024147 |
| 7 2 | 1 1 | 7 | | 0.024147 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693909 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.693909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.016756
Printed all double excitations greater than 0.199297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3728 %
Double Excitation Contribution (+/-): 0.2325 % / 52.3947 %
||T1||/||T2|| : 0.9488
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 | | -0.476668 |
| 3 6 | 1 1 | 24 | | 0.476668 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.488892 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.488892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.137656
Printed all double excitations greater than 0.145089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6417 %
Double Excitation Contribution (+/-): 0.3667 % / 0.9916 %
||T1||/||T2|| : 8.5220
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 | | 0.690532 |
| 3 6 | 1 1 | 24 | | 0.690532 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.041439 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.041439 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.031241 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.031241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
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 : -199.2822904125219736
Iter. 1: Coupled cluster CC3 energy : -199.3000955654982818
Iter. 2: Coupled cluster CC3 energy : -199.2989643274187017
Iter. 3: Coupled cluster CC3 energy : -199.2999473742380587
Iter. 4: Coupled cluster CC3 energy : -199.3000327740825526
Iter. 5: Coupled cluster CC3 energy : -199.3000071297108491
Iter. 6: Coupled cluster CC3 energy : -199.3000082911535173
Iter. 7: Coupled cluster CC3 energy : -199.3000087788469727
Iter. 8: Coupled cluster CC3 energy : -199.3000078636526666
Iter. 9: Coupled cluster CC3 energy : -199.3000081023639609
Iter. 10: Coupled cluster CC3 energy : -199.3000079528034405
Iter. 11: Coupled cluster CC3 energy : -199.3000080124812143
Iter. 12: Coupled cluster CC3 energy : -199.3000080164520966
CC3 energy converged to within 0.10D-07 is -199.300008016452
Final 2-norm of the CC vector function: 2.66321537D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.2822904125
Total CC3 energy: -199.3000080165
+--------------------------------------------+
! 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= 0.923542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3923129137 10.6753774258
2 0.4065996052 11.0641380779
3 0.8253595192 22.4591749895
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.907695102729889
@@ 1 2 -198.893408411207361
@@ 1 3 -198.474648497209785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1221 %
Double Excitation Contribution : 99.8779 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009714 |
| 3 3 | 1 1 | 34 | | 0.009714 |
| 6 6 | 1 1 | 55 | | 0.020690 |
| 7 7 | 1 1 | 62 | | -0.020690 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.629104 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.629104 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.268145 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.268145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.006989
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4012 %
Double Excitation Contribution : 99.5988 %
||T1||/||T2|| : 0.0635
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 | | -0.051272 |
| 6 6 | 1 1 | 55 | | 0.020883 |
| 7 7 | 1 1 | 62 | | 0.020883 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612811 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612811 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.298516 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.298516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.012668
Printed all double excitations greater than 0.199598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9734 %
Double Excitation Contribution : 64.0266 %
||T1||/||T2|| : 0.7496
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 | | 0.583764 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.547746 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.338570 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.338570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.119956
Printed all double excitations greater than 0.160033
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= 0.825360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395384 10.758959
2 0.409410 11.140605
3 0.828457 22.543449
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= 0.828457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395293 10.756466
2 0.409324 11.138282
3 0.828361 22.540858
Converged root to diff. 0.000095 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.471646718954048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1239 %
Double Excitation Contribution : 99.8761 %
||T1||/||T2|| : 0.0352
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 | | -0.009820 |
| 3 3 | 1 1 | 34 | | 0.009820 |
| 6 6 | 1 1 | 55 | | 0.020850 |
| 7 7 | 1 1 | 62 | | -0.020850 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.628120 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.628120 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.270167 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.270167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.007040
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4030 %
Double Excitation Contribution : 99.5970 %
||T1||/||T2|| : 0.0636
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 | | -0.051295 |
| 6 6 | 1 1 | 55 | | 0.021024 |
| 7 7 | 1 1 | 62 | | 0.021024 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612100 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612100 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.299812 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.299812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.012697
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8322 %
Double Excitation Contribution : 63.1678 %
||T1||/||T2|| : 0.7636
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 | | 0.590753 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.550315 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.331046 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.331046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.121379
Printed all double excitations greater than 0.158956
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= 0.409324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406912 11.072651
2 0.420048 11.430080
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= 0.420048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406638 11.065182
2 0.419796 11.423228
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= 0.419796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406644 11.065351
2 0.419802 11.423385
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 -198.880206328328171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1302 %
Double Excitation Contribution : 99.8698 %
||T1||/||T2|| : 0.0361
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 | | -0.010209 |
| 3 3 | 1 1 | 34 | | 0.010209 |
| 6 6 | 1 1 | 55 | | 0.021401 |
| 7 7 | 1 1 | 62 | | -0.021401 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.624790 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.624790 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.276917 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.276917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.007216
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4114 %
Double Excitation Contribution : 99.5886 %
||T1||/||T2|| : 0.0643
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 | | -0.051522 |
| 6 6 | 1 1 | 55 | | 0.021540 |
| 7 7 | 1 1 | 62 | | 0.021540 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.609611 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.609611 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.304308 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.304308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.012828
Printed all double excitations greater than 0.199588
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406979 11.074457
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406971 11.074234
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.893037392106720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1304 %
Double Excitation Contribution : 99.8696 %
||T1||/||T2|| : 0.0361
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 | | -0.010213 |
| 3 3 | 1 1 | 34 | | 0.010213 |
| 6 6 | 1 1 | 55 | | 0.021422 |
| 7 7 | 1 1 | 62 | | -0.021422 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.624706 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.624706 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.277072 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.277072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.007221
Printed all double excitations greater than 0.199870
--------------------------
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= 1.060732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8963991882 24.3922627163
2 1.0025770220 27.2815085460
3 1.0593263109 28.8257352504
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.403608828227220
@@ 1 2 -198.297430994443232
@@ 1 3 -198.240681705522405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6484 %
Double Excitation Contribution (+/-): 0.2794 % / 2.0722 %
||T1||/||T2|| : 6.4439
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 | | 0.951132 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7060 %
Double Excitation Contribution (+/-): 0.3826 % / 0.9115 %
||T1||/||T2|| : 8.7338
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 | | 0.432834 |
| 2 2 | 1 1 | 27 | | 0.456914 |
| 3 3 | 1 1 | 34 | | 0.456914 |
| 6 6 | 1 1 | 55 | | 0.413711 |
| 7 7 | 1 1 | 62 | | 0.413711 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026812 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026812 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028445 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5135 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
||T1||/||T2|| : 8.1408
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 | | -0.533380 |
| 3 3 | 1 1 | 34 | | 0.533380 |
| 6 6 | 1 1 | 55 | | -0.454452 |
| 7 7 | 1 1 | 62 | | 0.454452 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.029722 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.029722 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.039342 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.039342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024384
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= 1.059326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.896400 24.392272
2 1.002576 27.281482
3 1.059325 28.825693
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.240683258835787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6484 %
Double Excitation Contribution (+/-): 0.2794 % / 2.0722 %
||T1||/||T2|| : 6.4439
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 | | 0.951132 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7060 %
Double Excitation Contribution (+/-): 0.3826 % / 0.9115 %
||T1||/||T2|| : 8.7338
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 | | 0.432835 |
| 2 2 | 1 1 | 27 | | 0.456913 |
| 3 3 | 1 1 | 34 | | 0.456913 |
| 6 6 | 1 1 | 55 | | 0.413711 |
| 7 7 | 1 1 | 62 | | 0.413711 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026812 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026812 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028445 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5135 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
||T1||/||T2|| : 8.1408
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 | | -0.533380 |
| 3 3 | 1 1 | 34 | | 0.533380 |
| 6 6 | 1 1 | 55 | | -0.454452 |
| 7 7 | 1 1 | 62 | | 0.454452 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.029722 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.029722 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.039342 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.039342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024384
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= 1.002576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.896540 24.396095
2 1.002595 27.281990
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.297413313938449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6573 %
Double Excitation Contribution (+/-): 0.2784 % / 2.0643 %
||T1||/||T2|| : 6.4565
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 | | 0.951106 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197643
Printed all double excitations greater than 0.030612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7123 %
Double Excitation Contribution (+/-): 0.3815 % / 0.9062 %
||T1||/||T2|| : 8.7555
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 | | 0.432465 |
| 2 2 | 1 1 | 27 | | 0.456961 |
| 3 3 | 1 1 | 34 | | 0.456961 |
| 6 6 | 1 1 | 55 | | 0.413838 |
| 7 7 | 1 1 | 62 | | 0.413838 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026682 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026682 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028341 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022695
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.896783 24.402715
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.896783 24.402714
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 -198.403224761038075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6731 %
Double Excitation Contribution (+/-): 0.2763 % / 2.0506 %
||T1||/||T2|| : 6.4789
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 | | 0.951061 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030508
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.999916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1888788141 5.1396539800
2 0.8496677694 23.1206361245
3 0.9356362043 25.4599562354
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.111129202336372
@@ 2 2 -198.450340247031704
@@ 2 3 -198.364371812172863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9654 %
Double Excitation Contribution : 8.0346 %
||T1||/||T2|| : 3.3832
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 | | 0.949256 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.226327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8362 %
Double Excitation Contribution : 95.1638 %
||T1||/||T2|| : 0.2254
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 | | -0.075025 |
| 5 6 | 1 1 | 38 | | 0.189646 |
| 5 6 | 2 1 | 39 | | -0.047203 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.209338 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.043983
Printed all double excitations greater than 0.195104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2005 %
Double Excitation Contribution : 7.7995 %
||T1||/||T2|| : 3.4382
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 | | 0.212807 |
| 5 6 | 2 1 | 39 | | 0.924326 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.080213 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.057425 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057086 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.120721 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068823 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.070080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055855
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= 0.935636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189018 5.143431
2 0.851658 23.174780
3 0.935690 25.461408
Converged root to diff. -0.000053 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.364318448696849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9985 %
Double Excitation Contribution : 8.0015 %
||T1||/||T2|| : 3.3908
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 | | 0.949436 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.225709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191832
Printed all double excitations greater than 0.056574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8524 %
Double Excitation Contribution : 95.1476 %
||T1||/||T2|| : 0.2258
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 | | -0.075507 |
| 5 6 | 1 1 | 38 | | 0.189251 |
| 5 6 | 2 1 | 39 | | -0.049264 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.209879 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.044056
Printed all double excitations greater than 0.195087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2502 %
Double Excitation Contribution : 7.7498 %
||T1||/||T2|| : 3.4501
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 | | 0.212777 |
| 5 6 | 2 1 | 39 | | 0.924620 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.079743 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.057340 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056729 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.120352 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068550 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.069588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055677
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= 0.851658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189195 5.148268
2 0.854164 23.242985
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= 0.854164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189191 5.148145
2 0.854089 23.240955
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.445918616866749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0390 %
Double Excitation Contribution : 7.9610 %
||T1||/||T2|| : 3.4002
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 | | 0.949657 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.224957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191874
Printed all double excitations greater than 0.056431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8748 %
Double Excitation Contribution : 95.1252 %
||T1||/||T2|| : 0.2264
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 | | -0.076108 |
| 5 6 | 1 1 | 38 | | 0.188735 |
| 5 6 | 2 1 | 39 | | -0.051947 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.210607 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.044158
Printed all double excitations greater than 0.195064
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190471 5.182972
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190469 5.182919
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.109539256748860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3092 %
Double Excitation Contribution : 7.6908 %
||T1||/||T2|| : 3.4645
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 | | 0.951126 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.219865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192155
Printed all double excitations greater than 0.055464
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.946571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1430756271 3.8932858612
2 0.7975263685 21.7017964301
3 0.9046543938 24.6168982866
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.156932389313084
@@ 2 2 -198.502481647978925
@@ 2 3 -198.395353622663180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1986 %
Double Excitation Contribution (+/-): 0.2133 % / 1.5881 %
||T1||/||T2|| : 7.3833
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 | | 0.978557 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089682 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3055 %
Double Excitation Contribution (+/-): 3.0865 % / 86.6079 %
||T1||/||T2|| : 0.3390
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 | | -0.139231 |
| 1 2 | 4 1 | 18 | | -0.082950 |
| 5 6 | 1 1 | 38 | | 0.254813 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.892834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.064204
Printed all double excitations greater than 0.189414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8034 %
Double Excitation Contribution (+/-): 0.4213 % / 1.7753 %
||T1||/||T2|| : 6.6727
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 | | 0.437761 |
| 5 6 | 2 1 | 39 | | 0.871687 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030023 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.048341 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.033459 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037838 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045362 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029642
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= 0.904654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143147 3.895220
2 0.798845 21.737676
3 0.904679 24.617581
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.395328542904736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2029 %
Double Excitation Contribution (+/-): 0.2131 % / 1.5840 %
||T1||/||T2|| : 7.3923
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 | | 0.978585 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089511 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3210 %
Double Excitation Contribution (+/-): 3.0878 % / 86.5912 %
||T1||/||T2|| : 0.3392
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 | | -0.139866 |
| 1 2 | 4 1 | 18 | | -0.083021 |
| 5 6 | 1 1 | 38 | | 0.254569 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.892571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.064253
Printed all double excitations greater than 0.189398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8118 %
Double Excitation Contribution (+/-): 0.4196 % / 1.7686 %
||T1||/||T2|| : 6.6858
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 | | 0.437744 |
| 5 6 | 2 1 | 39 | | 0.871772 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.029937 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.048148 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.033403 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037731 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045224 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029585
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= 0.798845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143322 3.899986
2 0.802045 21.824752
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= 0.802045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143320 3.899930
2 0.801951 21.822187
Converged root to diff. 0.000094 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.498057391956337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2135 %
Double Excitation Contribution (+/-): 0.2126 % / 1.5739 %
||T1||/||T2|| : 7.4145
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 | | 0.978655 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089115 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3584 %
Double Excitation Contribution (+/-): 3.0911 % / 86.5505 %
||T1||/||T2|| : 0.3399
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 | | -0.141390 |
| 1 2 | 4 1 | 18 | | -0.083169 |
| 5 6 | 1 1 | 38 | | 0.253902 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.891952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.064369
Printed all double excitations greater than 0.189359
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144329 3.927405
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144329 3.927403
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 -199.155678589374020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2675 %
Double Excitation Contribution (+/-): 0.2101 % / 1.5224 %
||T1||/||T2|| : 7.5312
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 | | 0.979010 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.087041 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026325
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.999916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1888788141 5.1396539800
2 0.8496677694 23.1206361245
3 0.9356362043 25.4599562354
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.111129202336372
@@ 3 2 -198.450340247031704
@@ 3 3 -198.364371812172863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9654 %
Double Excitation Contribution : 8.0346 %
||T1||/||T2|| : 3.3832
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 | | 0.949256 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.226327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8362 %
Double Excitation Contribution : 95.1638 %
||T1||/||T2|| : 0.2254
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 | | -0.075025 |
| 5 7 | 1 1 | 41 | | 0.189646 |
| 5 7 | 2 1 | 42 | | -0.047203 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.209338 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.043983
Printed all double excitations greater than 0.195104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2005 %
Double Excitation Contribution : 7.7995 %
||T1||/||T2|| : 3.4382
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 | | 0.212807 |
| 5 7 | 2 1 | 42 | | 0.924326 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057086 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.080213 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.057425 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.120721 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.070080 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055855
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= 0.935636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189018 5.143431
2 0.851658 23.174780
3 0.935690 25.461408
Converged root to diff. -0.000053 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.364318448696849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9985 %
Double Excitation Contribution : 8.0015 %
||T1||/||T2|| : 3.3908
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 | | 0.949436 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.225709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191832
Printed all double excitations greater than 0.056574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8524 %
Double Excitation Contribution : 95.1476 %
||T1||/||T2|| : 0.2258
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 | | -0.075507 |
| 5 7 | 1 1 | 41 | | 0.189251 |
| 5 7 | 2 1 | 42 | | -0.049264 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.209879 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.044056
Printed all double excitations greater than 0.195087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2502 %
Double Excitation Contribution : 7.7498 %
||T1||/||T2|| : 3.4501
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 | | 0.212777 |
| 5 7 | 2 1 | 42 | | 0.924620 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056729 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.079743 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.057340 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.120352 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.069588 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055677
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= 0.851658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189195 5.148268
2 0.854164 23.242985
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= 0.854164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189191 5.148145
2 0.854089 23.240955
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.445918616866749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0390 %
Double Excitation Contribution : 7.9610 %
||T1||/||T2|| : 3.4002
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 | | 0.949657 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.224957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191874
Printed all double excitations greater than 0.056431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8748 %
Double Excitation Contribution : 95.1252 %
||T1||/||T2|| : 0.2264
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 | | -0.076108 |
| 5 7 | 1 1 | 41 | | 0.188735 |
| 5 7 | 2 1 | 42 | | -0.051947 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.210607 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.044158
Printed all double excitations greater than 0.195064
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190471 5.182972
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190469 5.182919
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.109539256748860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3092 %
Double Excitation Contribution : 7.6908 %
||T1||/||T2|| : 3.4645
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 | | 0.951126 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.219865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192155
Printed all double excitations greater than 0.055464
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.946571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1430756271 3.8932858612
2 0.7975263685 21.7017964301
3 0.9046543938 24.6168982866
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.156932389313084
@@ 3 2 -198.502481647978925
@@ 3 3 -198.395353622663180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1986 %
Double Excitation Contribution (+/-): 0.2133 % / 1.5881 %
||T1||/||T2|| : 7.3833
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 | | 0.978557 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089682 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3055 %
Double Excitation Contribution (+/-): 3.0865 % / 86.6079 %
||T1||/||T2|| : 0.3390
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 | | -0.139231 |
| 1 3 | 4 1 | 21 | | -0.082950 |
| 5 7 | 1 1 | 41 | | 0.254813 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.892834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.064204
Printed all double excitations greater than 0.189414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8034 %
Double Excitation Contribution (+/-): 0.4213 % / 1.7753 %
||T1||/||T2|| : 6.6727
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 | | 0.437761 |
| 5 7 | 2 1 | 42 | | 0.871687 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.048341 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030023 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.033459 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037838 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045362 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029642
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= 0.904654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143147 3.895220
2 0.798845 21.737676
3 0.904679 24.617581
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.395328542904736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2029 %
Double Excitation Contribution (+/-): 0.2131 % / 1.5840 %
||T1||/||T2|| : 7.3923
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 | | 0.978585 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089511 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3210 %
Double Excitation Contribution (+/-): 3.0878 % / 86.5912 %
||T1||/||T2|| : 0.3392
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 | | -0.139866 |
| 1 3 | 4 1 | 21 | | -0.083021 |
| 5 7 | 1 1 | 41 | | 0.254569 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.892571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.064253
Printed all double excitations greater than 0.189398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8118 %
Double Excitation Contribution (+/-): 0.4196 % / 1.7686 %
||T1||/||T2|| : 6.6858
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 | | 0.437744 |
| 5 7 | 2 1 | 42 | | 0.871772 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.048148 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.029937 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.033403 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037731 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045224 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029585
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= 0.798845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143322 3.899986
2 0.802045 21.824752
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= 0.802045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143320 3.899930
2 0.801951 21.822187
Converged root to diff. 0.000094 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.498057391956337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2135 %
Double Excitation Contribution (+/-): 0.2126 % / 1.5739 %
||T1||/||T2|| : 7.4145
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 | | 0.978655 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089115 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3584 %
Double Excitation Contribution (+/-): 3.0911 % / 86.5505 %
||T1||/||T2|| : 0.3399
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 | | -0.141390 |
| 1 3 | 4 1 | 21 | | -0.083169 |
| 5 7 | 1 1 | 41 | | 0.253902 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.891952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.064369
Printed all double excitations greater than 0.189359
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144329 3.927405
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144329 3.927403
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 -199.155678589374020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2675 %
Double Excitation Contribution (+/-): 0.2101 % / 1.5224 %
||T1||/||T2|| : 7.5312
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 | | 0.979010 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.087041 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026325
*******************************************************************************
--------------------------
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= 1.098500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3864290644 10.5152697406
2 0.8397952182 22.8519903398
3 1.0972264956 29.8570517369
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.913578952078694
@@ 4 2 -198.460212798264507
@@ 4 3 -198.202781520861066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution : 99.9386 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006832 |
| 3 2 | 1 1 | 7 | | -0.006832 |
| 6 7 | 1 1 | 31 | | 0.014653 |
| 7 6 | 1 1 | 24 | | 0.014653 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.906823 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.379360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.004955
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3493 %
Double Excitation Contribution : 99.6507 %
||T1||/||T2|| : 0.0592
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 | | -0.037407 |
| 3 2 | 1 1 | 7 | | -0.037407 |
| 6 7 | 1 1 | 31 | | -0.016437 |
| 7 6 | 1 1 | 24 | | -0.016437 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.375000 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.902106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.011821
Printed all double excitations greater than 0.199650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4413 %
Double Excitation Contribution : 6.5587 %
||T1||/||T2|| : 3.7745
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 | | 0.525257 |
| 3 2 | 1 1 | 7 | | -0.525257 |
| 6 7 | 1 1 | 31 | | 0.436245 |
| 7 6 | 1 1 | 24 | | -0.436245 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.074121 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.074121 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.062868 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.062868 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.079070 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.079070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193330
Printed all double excitations greater than 0.051220
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= 1.097226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386474 10.516492
2 0.839884 22.854417
3 1.097227 29.857059
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.202781246837901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution : 99.9386 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006832 |
| 3 2 | 1 1 | 7 | | -0.006832 |
| 6 7 | 1 1 | 31 | | 0.014652 |
| 7 6 | 1 1 | 24 | | 0.014652 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.906804 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.379408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.004954
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3495 %
Double Excitation Contribution : 99.6505 %
||T1||/||T2|| : 0.0592
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 | | -0.037414 |
| 3 2 | 1 1 | 7 | | -0.037414 |
| 6 7 | 1 1 | 31 | | -0.016437 |
| 7 6 | 1 1 | 24 | | -0.016437 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.375043 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.902082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.011823
Printed all double excitations greater than 0.199650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4413 %
Double Excitation Contribution : 6.5587 %
||T1||/||T2|| : 3.7745
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 | | 0.525257 |
| 3 2 | 1 1 | 7 | | -0.525257 |
| 6 7 | 1 1 | 31 | | 0.436245 |
| 7 6 | 1 1 | 24 | | -0.436245 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.074121 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.074121 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.062868 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.062868 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.079070 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.079070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193330
Printed all double excitations greater than 0.051220
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= 0.839884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394939 10.746839
2 0.856417 23.304287
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= 0.856417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394429 10.732958
2 0.855436 23.277591
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= 0.855436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394459 10.733785
2 0.855494 23.279184
Converged root to diff. -0.000059 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.444513703419290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0637 %
Double Excitation Contribution : 99.9363 %
||T1||/||T2|| : 0.0252
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 | | -0.007044 |
| 3 2 | 1 1 | 7 | | -0.007044 |
| 6 7 | 1 1 | 31 | | 0.014946 |
| 7 6 | 1 1 | 24 | | 0.014946 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.903169 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.387428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.005048
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4146 %
Double Excitation Contribution : 99.5854 %
||T1||/||T2|| : 0.0645
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 | | -0.040553 |
| 3 2 | 1 1 | 7 | | -0.040553 |
| 6 7 | 1 1 | 31 | | -0.018670 |
| 7 6 | 1 1 | 24 | | -0.018670 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.381671 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.897618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.012878
Printed all double excitations greater than 0.199585
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407284 11.082761
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406962 11.073990
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406970 11.074211
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.893038230476350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0674 %
Double Excitation Contribution : 99.9326 %
||T1||/||T2|| : 0.0260
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 | | -0.007347 |
| 3 2 | 1 1 | 7 | | -0.007347 |
| 6 7 | 1 1 | 31 | | 0.015394 |
| 7 6 | 1 1 | 24 | | 0.015394 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.898090 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.398358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.005190
Printed all double excitations greater than 0.199933
*******************************************************************************
--------------------------
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= 1.060733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3653379820 9.9413521946
2 0.7690456900 20.9267977468
3 1.0593263105 28.8257352395
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.934670034454626
@@ 4 2 -198.530962326409167
@@ 4 3 -198.240681705922270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2283 %
Double Excitation Contribution (+/-): 0.1020 % / 99.6696 %
||T1||/||T2|| : 0.0478
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 | | -0.010944 |
| 3 2 | 1 1 | 7 | | 0.010944 |
| 6 7 | 1 1 | 31 | | 0.028928 |
| 7 6 | 1 1 | 24 | | -0.028928 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.934156 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.301154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.009557
Printed all double excitations greater than 0.199772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9092 %
Double Excitation Contribution (+/-): 0.1062 % / 98.9845 %
||T1||/||T2|| : 0.0958
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 | | -0.061884 |
| 3 2 | 1 1 | 7 | | 0.061884 |
| 6 7 | 1 1 | 31 | | -0.021025 |
| 7 6 | 1 1 | 24 | | 0.021025 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.296717 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.928172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.019071
Printed all double excitations greater than 0.199089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5135 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
||T1||/||T2|| : 8.1408
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 | | -0.533380 |
| 3 2 | 1 1 | 7 | | -0.533380 |
| 6 7 | 1 1 | 31 | | -0.454452 |
| 7 6 | 1 1 | 24 | | -0.454452 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.029722 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.029722 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.039342 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.039342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024384
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= 1.059326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365393 9.942861
2 0.769139 20.929350
3 1.059325 28.825693
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.240683260665293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2284 %
Double Excitation Contribution (+/-): 0.1020 % / 99.6696 %
||T1||/||T2|| : 0.0478
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 | | -0.010947 |
| 3 2 | 1 1 | 7 | | 0.010947 |
| 6 7 | 1 1 | 31 | | 0.028928 |
| 7 6 | 1 1 | 24 | | -0.028928 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.934132 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.301227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.009557
Printed all double excitations greater than 0.199772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9095 %
Double Excitation Contribution (+/-): 0.1063 % / 98.9842 %
||T1||/||T2|| : 0.0958
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 | | -0.061892 |
| 3 2 | 1 1 | 7 | | 0.061892 |
| 6 7 | 1 1 | 31 | | -0.021035 |
| 7 6 | 1 1 | 24 | | 0.021035 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.296786 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.928144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.019074
Printed all double excitations greater than 0.199088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5135 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
||T1||/||T2|| : 8.1408
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 | | -0.533380 |
| 3 2 | 1 1 | 7 | | -0.533380 |
| 6 7 | 1 1 | 31 | | -0.454452 |
| 7 6 | 1 1 | 24 | | -0.454452 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.029722 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.029722 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.039342 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.039342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024384
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= 0.769139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375920 10.229305
2 0.786889 21.412338
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= 0.786889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375325 10.213117
2 0.785893 21.385244
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= 0.785893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375359 10.214025
2 0.785949 21.386766
Converged root to diff. -0.000056 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.514058798735164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2393 %
Double Excitation Contribution (+/-): 0.1017 % / 99.6590 %
||T1||/||T2|| : 0.0490
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 | | -0.011360 |
| 3 2 | 1 1 | 7 | | 0.011360 |
| 6 7 | 1 1 | 31 | | 0.029689 |
| 7 6 | 1 1 | 24 | | -0.029689 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.929567 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.313950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.009784
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0660 %
Double Excitation Contribution (+/-): 0.1056 % / 98.8283 %
||T1||/||T2|| : 0.1038
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 | | -0.066654 |
| 3 2 | 1 1 | 7 | | 0.066654 |
| 6 7 | 1 1 | 31 | | -0.024574 |
| 7 6 | 1 1 | 24 | | 0.024574 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.307857 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.922374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.020650
Printed all double excitations greater than 0.198931
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387821 10.553139
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387477 10.543796
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387487 10.544054
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.912521154790824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2526 %
Double Excitation Contribution (+/-): 0.1014 % / 99.6461 %
||T1||/||T2|| : 0.0503
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 | | -0.011851 |
| 3 2 | 1 1 | 7 | | 0.011851 |
| 6 7 | 1 1 | 31 | | 0.030583 |
| 7 6 | 1 1 | 24 | | -0.030583 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.924424 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.327684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.010051
Printed all double excitations greater than 0.199747
*******************************************************************************
--------------------------
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= 1.034318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5731342292 15.5957757134
2 0.7760271511 21.1167729650
3 0.8338351641 22.6898090185
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.726873787299041
@@ 5 2 -198.523980865388495
@@ 5 3 -198.466172852337536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0496 %
Double Excitation Contribution : 5.9504 %
||T1||/||T2|| : 3.9756
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 | | 0.923566 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129720 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.086067 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.086067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3923 %
Double Excitation Contribution : 99.6077 %
||T1||/||T2|| : 0.0628
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 | | 0.039569 |
| 3 7 | 1 1 | 63 | | -0.039569 |
| 6 2 | 1 1 | 29 | | 0.017796 |
| 7 3 | 1 1 | 36 | | -0.017796 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.689490 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.689490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.012527
Printed all double excitations greater than 0.199607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2026 %
Double Excitation Contribution : 94.7974 %
||T1||/||T2|| : 0.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.195849 |
| 5 1 | 1 2 | 15 | | -0.099639 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.660387 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.660387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.045619
Printed all double excitations greater than 0.194728
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= 0.833835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574730 15.639200
2 0.790003 21.497075
3 0.845888 23.017785
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= 0.845888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574640 15.636753
2 0.789215 21.475644
3 0.845209 22.999300
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= 0.845209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574645 15.636883
2 0.789260 21.476858
3 0.845247 23.000347
Converged root to diff. -0.000038 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.454760786949379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1350 %
Double Excitation Contribution : 5.8650 %
||T1||/||T2|| : 4.0063
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 | | 0.923254 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129884 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.083503 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.083503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4669 %
Double Excitation Contribution : 99.5331 %
||T1||/||T2|| : 0.0685
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 | | 0.043587 |
| 3 7 | 1 1 | 63 | | -0.043587 |
| 6 2 | 1 1 | 29 | | 0.018799 |
| 7 3 | 1 1 | 36 | | -0.018799 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.688481 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.688481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.013666
Printed all double excitations greater than 0.199533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3671 %
Double Excitation Contribution : 94.6329 %
||T1||/||T2|| : 0.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.200898 |
| 5 1 | 1 2 | 15 | | -0.094775 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.659069 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.659069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.046334
Printed all double excitations greater than 0.194559
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= 0.789260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575056 15.648057
2 0.792864 21.574935
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= 0.792864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575028 15.647310
2 0.792636 21.568731
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= 0.792636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575030 15.647352
2 0.792651 21.569125
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.507357228768882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1560 %
Double Excitation Contribution : 5.8440 %
||T1||/||T2|| : 4.0139
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 | | 0.923172 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129909 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.082872 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.082872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.194068
Printed all double excitations greater than 0.048349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4881 %
Double Excitation Contribution : 99.5119 %
||T1||/||T2|| : 0.0700
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 | | 0.044661 |
| 3 7 | 1 1 | 63 | | -0.044661 |
| 6 2 | 1 1 | 29 | | 0.019081 |
| 7 3 | 1 1 | 36 | | -0.019081 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.688205 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.688205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.013973
Printed all double excitations greater than 0.199511
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576487 15.687016
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576479 15.686781
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.723529407145151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2327 %
Double Excitation Contribution : 5.7673 %
||T1||/||T2|| : 4.0422
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 | | 0.922852 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129964 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.080602 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.080602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.194147
Printed all double excitations greater than 0.048030
*******************************************************************************
--------------------------
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= 0.601814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944257769 8.0117329354
2 0.4627176347 12.5911873396
3 0.4655112027 12.6672041909
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.005582239594645
@@ 5 2 -198.837290381714155
@@ 5 3 -198.834496813743755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3771 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4997 %
||T1||/||T2|| : 12.6310
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 | | 0.981233 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004032 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010279 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012445 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008845 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005885 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004190 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003478 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008934 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003520 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006939 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014484 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004450 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004102 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004102 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014503 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006306 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005280 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006565 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006565 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009895 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005638 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003473 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003473 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011330 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009923 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006131 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003251 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008934 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008003 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004733 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004767 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003933 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005729 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007085 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003304 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003821 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004767 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003933 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004049 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005729 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007085 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003304 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003821 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006865 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006865 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004361 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005419 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003808 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004805 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003587 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005419 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003808 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004805 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003587 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003821 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003427 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005834 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004390 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005973 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003558 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004883 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004582 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004565 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003422 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003372 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007930 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010171 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004390 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005973 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003558 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004883 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004582 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004565 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003422 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003372 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007930 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010171 |
| 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 | -0.008693 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003161 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003161 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004807 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004321 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010301 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005162 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003626 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010384 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004508 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005529 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005846 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004147 |
| 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 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003161 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008693 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003161 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004807 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004321 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010301 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005162 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003626 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010384 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004508 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005529 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005846 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3641 %
Double Excitation Contribution (+/-): 0.0975 % / 99.5384 %
||T1||/||T2|| : 0.0605
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 | | -0.035228 |
| 3 7 | 1 1 | 63 | | 0.035228 |
| 6 2 | 1 1 | 29 | | 0.019776 |
| 7 3 | 1 1 | 36 | | -0.019776 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694223 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.012068
Printed all double excitations greater than 0.199636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7496 %
Double Excitation Contribution (+/-): 0.0942 % / 99.1561 %
||T1||/||T2|| : 0.0869
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 | | -0.036176 |
| 3 7 | 1 1 | 63 | | -0.036176 |
| 5 1 | 1 1 | 1 | | -0.018049 |
| 5 1 | 1 2 | 15 | | -0.057600 |
| 6 2 | 1 1 | 29 | | 0.019466 |
| 7 3 | 1 1 | 36 | | 0.019466 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692802 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.017316
Printed all double excitations greater than 0.199249
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= 0.465511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294625 8.017154
2 0.465664 12.671372
3 0.468441 12.746917
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= 0.468441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294622 8.017066
2 0.465603 12.669699
3 0.468380 12.745255
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 -198.831628489078497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3790 %
Double Excitation Contribution (+/-): 0.1230 % / 0.4980 %
||T1||/||T2|| : 12.6507
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 | | 0.981239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004031 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010262 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012423 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008841 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005882 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004186 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003477 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008927 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003516 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006924 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014473 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004443 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004100 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004100 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014460 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006294 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005281 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006552 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006552 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009885 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005630 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003468 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003468 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011317 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009919 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006128 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003250 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008927 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007991 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004727 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004755 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003928 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005716 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007069 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003298 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003815 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004755 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003928 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004045 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005716 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007069 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003298 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003815 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006861 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006861 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004360 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005421 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003803 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004804 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003591 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005421 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003803 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004804 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003591 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003430 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005833 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004380 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005968 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003557 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004886 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004586 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004563 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003421 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003371 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007918 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010159 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004380 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005968 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003557 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004886 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004586 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004563 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003421 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003371 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007918 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010159 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003328 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003328 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008673 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003160 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003160 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004800 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004318 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010275 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005151 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003624 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010210 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004471 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005516 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005841 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004144 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003328 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003328 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003160 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008673 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003160 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004800 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004318 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010275 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005151 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003624 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010210 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004471 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005516 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005841 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3703 %
Double Excitation Contribution (+/-): 0.0973 % / 99.5324 %
||T1||/||T2|| : 0.0610
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 | | -0.035586 |
| 3 7 | 1 1 | 63 | | 0.035586 |
| 6 2 | 1 1 | 29 | | 0.019903 |
| 7 3 | 1 1 | 36 | | -0.019903 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694185 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.012170
Printed all double excitations greater than 0.199629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7472 %
Double Excitation Contribution (+/-): 0.0940 % / 99.1588 %
||T1||/||T2|| : 0.0868
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 | | -0.036560 |
| 3 7 | 1 1 | 63 | | -0.036560 |
| 5 1 | 1 1 | 1 | | -0.018288 |
| 5 1 | 1 2 | 15 | | -0.056766 |
| 6 2 | 1 1 | 29 | | 0.019572 |
| 7 3 | 1 1 | 36 | | 0.019572 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692795 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.017289
Printed all double excitations greater than 0.199251
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= 0.465603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294625 8.017150
2 0.465662 12.671320
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.834345573746361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3790 %
Double Excitation Contribution (+/-): 0.1230 % / 0.4980 %
||T1||/||T2|| : 12.6507
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 | | 0.981239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004031 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010262 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012423 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008841 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005882 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004186 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003477 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008927 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003516 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006924 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014473 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004443 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004100 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004100 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014460 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006294 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005281 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006552 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006552 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009885 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005630 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003468 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003468 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011317 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009919 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006128 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003250 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008927 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007991 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004727 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004755 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003928 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005716 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007069 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003298 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003815 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004755 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003928 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004045 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005716 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007069 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003298 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003815 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006861 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006861 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004360 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005421 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003803 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004804 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003591 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005421 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003803 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004804 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003591 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003430 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005833 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004380 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005968 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003557 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004886 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004586 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004563 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003421 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003371 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007918 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010159 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004380 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005968 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003557 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004886 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004586 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004563 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003421 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003371 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007918 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010159 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003328 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003328 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008673 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003160 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003160 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004800 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004318 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010275 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005151 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003624 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010210 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004471 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005516 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005841 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004144 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003328 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003328 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003160 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008673 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003160 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004800 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004318 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010275 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005151 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003624 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010210 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004471 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005516 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005841 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3703 %
Double Excitation Contribution (+/-): 0.0973 % / 99.5324 %
||T1||/||T2|| : 0.0610
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 | | -0.035586 |
| 3 7 | 1 1 | 63 | | 0.035586 |
| 6 2 | 1 1 | 29 | | 0.019903 |
| 7 3 | 1 1 | 36 | | -0.019903 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694185 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.012170
Printed all double excitations greater than 0.199629
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294861 8.023565
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294860 8.023558
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.005147664206874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3808 %
Double Excitation Contribution (+/-): 0.1227 % / 0.4964 %
||T1||/||T2|| : 12.6693
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 | | 0.981243 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004030 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010240 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012395 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008834 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005878 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004182 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003476 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008916 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003510 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006907 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014457 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004434 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004097 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004097 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014404 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006279 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005280 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006536 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006536 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009872 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005621 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003462 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003462 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011299 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009913 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006125 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003248 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008916 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007975 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004722 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004740 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003922 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005699 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007051 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003292 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003809 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004740 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003922 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004040 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005699 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007051 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003292 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003809 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006859 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005708 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006859 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004358 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005419 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003796 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004802 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003595 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005419 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003796 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004802 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003595 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003432 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005832 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004370 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005962 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003555 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004889 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004591 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004560 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003419 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003370 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007903 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010145 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004370 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005962 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003555 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004889 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004591 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004560 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003419 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003370 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007903 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010145 |
| 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 | -0.008644 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003159 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003159 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004793 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004314 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010241 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005138 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003623 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010141 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004440 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005501 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005833 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004140 |
| 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 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003159 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008644 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003159 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004793 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004314 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010241 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005138 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003623 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010141 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004440 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005501 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005833 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003147
*******************************************************************************
--------------------------
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= 0.877094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098985561 8.4327686761
2 0.7359672272 20.0266869855
3 0.8582662852 23.3546136409
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.990109460354091
@@ 6 2 -198.564040789245382
@@ 6 3 -198.441741731257167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0761 %
Double Excitation Contribution : 17.9239 %
||T1||/||T2|| : 2.1399
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 | | 0.897028 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.376585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181192
Printed all double excitations greater than 0.084673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1904 %
Double Excitation Contribution : 86.8096 %
||T1||/||T2|| : 0.3898
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 | | -0.084173 |
| 5 2 | 1 1 | 15 | | 0.344030 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.889853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072637
Printed all double excitations greater than 0.186343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3508 %
Double Excitation Contribution : 6.6492 %
||T1||/||T2|| : 3.7469
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 | | 0.956649 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.141717 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066531 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061076 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056082 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.058162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193236
Printed all double excitations greater than 0.051572
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= 0.858266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309976 8.434868
2 0.736509 20.041436
3 0.858253 23.354243
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.441755346414539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1116 %
Double Excitation Contribution : 17.8884 %
||T1||/||T2|| : 2.1425
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 | | 0.897226 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.376135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181231
Printed all double excitations greater than 0.084589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1772 %
Double Excitation Contribution : 86.8228 %
||T1||/||T2|| : 0.3896
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 | | -0.084271 |
| 5 2 | 1 1 | 15 | | 0.343805 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.889887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072601
Printed all double excitations greater than 0.186358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3603 %
Double Excitation Contribution : 6.6397 %
||T1||/||T2|| : 3.7498
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 | | 0.956705 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.141571 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066446 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061022 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056023 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.058120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193246
Printed all double excitations greater than 0.051535
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= 0.736509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310453 8.447846
2 0.739905 20.133827
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= 0.739905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310440 8.447511
2 0.739812 20.131302
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.560196266850255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3287 %
Double Excitation Contribution : 17.6713 %
||T1||/||T2|| : 2.1584
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 | | 0.898432 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.373417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181470
Printed all double excitations greater than 0.084075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1019 %
Double Excitation Contribution : 86.8981 %
||T1||/||T2|| : 0.3883
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 | | -0.085199 |
| 5 2 | 1 1 | 15 | | 0.342379 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.890053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.072393
Printed all double excitations greater than 0.186438
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311971 8.489151
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311966 8.489021
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.988042224061275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9955 %
Double Excitation Contribution : 17.0045 %
||T1||/||T2|| : 2.2093
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 | | 0.902126 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.364931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.182204
Printed all double excitations greater than 0.082473
*******************************************************************************
--------------------------
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= 0.836760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2880408039 7.8379889824
2 0.6571933675 17.8831412232
3 0.8354300401 22.7332078025
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.011967212576877
@@ 6 2 -198.642814648956460
@@ 6 3 -198.464577976324648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5627 %
Double Excitation Contribution (+/-): 0.1685 % / 3.2687 %
||T1||/||T2|| : 5.3003
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 | | 0.970896 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8739 %
Double Excitation Contribution (+/-): 2.1513 % / 72.9747 %
||T1||/||T2|| : 0.5754
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 | | -0.150997 |
| 5 2 | 1 1 | 15 | | 0.455853 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.818918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099748
Printed all double excitations greater than 0.173351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
||T1||/||T2|| : 6.7647
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 | | 0.970337 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069314 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.030079 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.053475 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
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= 0.835430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288042 7.838020
2 0.657233 17.884230
3 0.835425 22.733062
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.464583322305458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5632 %
Double Excitation Contribution (+/-): 0.1686 % / 3.2683 %
||T1||/||T2|| : 5.3006
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 | | 0.970898 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8734 %
Double Excitation Contribution (+/-): 2.1513 % / 72.9753 %
||T1||/||T2|| : 0.5754
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 | | -0.150997 |
| 5 2 | 1 1 | 15 | | 0.455847 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.818921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099746
Printed all double excitations greater than 0.173351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8614 %
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
||T1||/||T2|| : 6.7647
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 | | 0.970337 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069314 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.030080 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.053475 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029248
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= 0.657233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288508 7.850698
2 0.662533 18.028428
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= 0.662533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288499 7.850464
2 0.662382 18.024338
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= 0.662382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288499 7.850467
2 0.662386 18.024450
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.637621633276382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6332 %
Double Excitation Contribution (+/-): 0.1683 % / 3.1985 %
||T1||/||T2|| : 5.3574
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 | | 0.971285 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.153208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7476 %
Double Excitation Contribution (+/-): 2.1549 % / 73.0975 %
||T1||/||T2|| : 0.5735
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 | | -0.153570 |
| 5 2 | 1 1 | 15 | | 0.453320 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.819244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.099494
Printed all double excitations greater than 0.173496
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289389 7.874677
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289389 7.874686
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.010618607884908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7583 %
Double Excitation Contribution (+/-): 0.1682 % / 3.0735 %
||T1||/||T2|| : 5.4633
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 | | 0.971973 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.149398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036009
*******************************************************************************
--------------------------
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= 0.877094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098985561 8.4327686761
2 0.7359672272 20.0266869855
3 0.8582662852 23.3546136409
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.990109460354091
@@ 7 2 -198.564040789245411
@@ 7 3 -198.441741731257167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0761 %
Double Excitation Contribution : 17.9239 %
||T1||/||T2|| : 2.1399
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 | | 0.897028 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.376585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181192
Printed all double excitations greater than 0.084673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1904 %
Double Excitation Contribution : 86.8096 %
||T1||/||T2|| : 0.3898
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 | | -0.084173 |
| 5 3 | 1 1 | 18 | | 0.344030 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.889853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072637
Printed all double excitations greater than 0.186343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3508 %
Double Excitation Contribution : 6.6492 %
||T1||/||T2|| : 3.7469
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 | | 0.956649 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.141717 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066531 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061076 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056082 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.058162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193236
Printed all double excitations greater than 0.051572
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= 0.858266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309976 8.434868
2 0.736509 20.041436
3 0.858253 23.354243
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.441755346414539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1116 %
Double Excitation Contribution : 17.8884 %
||T1||/||T2|| : 2.1425
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 | | 0.897226 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.376135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181231
Printed all double excitations greater than 0.084589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1772 %
Double Excitation Contribution : 86.8228 %
||T1||/||T2|| : 0.3896
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 | | -0.084271 |
| 5 3 | 1 1 | 18 | | 0.343805 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.889887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072601
Printed all double excitations greater than 0.186358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3603 %
Double Excitation Contribution : 6.6397 %
||T1||/||T2|| : 3.7498
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 | | 0.956705 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.141571 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066446 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061022 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056023 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.058120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193246
Printed all double excitations greater than 0.051535
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= 0.736509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310453 8.447846
2 0.739905 20.133827
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= 0.739905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310440 8.447511
2 0.739812 20.131302
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.560196266850255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3287 %
Double Excitation Contribution : 17.6713 %
||T1||/||T2|| : 2.1584
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 | | 0.898432 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.373417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181470
Printed all double excitations greater than 0.084075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1019 %
Double Excitation Contribution : 86.8981 %
||T1||/||T2|| : 0.3883
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 | | -0.085199 |
| 5 3 | 1 1 | 18 | | 0.342379 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.890053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.072393
Printed all double excitations greater than 0.186438
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311971 8.489151
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311966 8.489021
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.988042224061275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9955 %
Double Excitation Contribution : 17.0045 %
||T1||/||T2|| : 2.2093
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 | | 0.902126 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.364931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.182204
Printed all double excitations greater than 0.082473
*******************************************************************************
--------------------------
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= 0.836760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2880408039 7.8379889824
2 0.6571933675 17.8831412232
3 0.8354300401 22.7332078025
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.011967212576906
@@ 7 2 -198.642814648956460
@@ 7 3 -198.464577976324648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5627 %
Double Excitation Contribution (+/-): 0.1685 % / 3.2687 %
||T1||/||T2|| : 5.3003
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 | | 0.970896 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8739 %
Double Excitation Contribution (+/-): 2.1513 % / 72.9747 %
||T1||/||T2|| : 0.5754
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 | | -0.150997 |
| 5 3 | 1 1 | 18 | | 0.455853 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.818918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099748
Printed all double excitations greater than 0.173351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
||T1||/||T2|| : 6.7647
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 | | 0.970337 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069314 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.030079 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.053475 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
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= 0.835430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288042 7.838020
2 0.657233 17.884230
3 0.835425 22.733062
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.464583322305458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5632 %
Double Excitation Contribution (+/-): 0.1686 % / 3.2683 %
||T1||/||T2|| : 5.3006
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 | | 0.970898 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8734 %
Double Excitation Contribution (+/-): 2.1513 % / 72.9753 %
||T1||/||T2|| : 0.5754
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 | | -0.150997 |
| 5 3 | 1 1 | 18 | | 0.455847 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.818921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099746
Printed all double excitations greater than 0.173351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8614 %
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
||T1||/||T2|| : 6.7647
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 | | 0.970337 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069314 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.030080 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.053475 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029248
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= 0.657233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288508 7.850698
2 0.662533 18.028428
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= 0.662533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288499 7.850464
2 0.662382 18.024338
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= 0.662382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288499 7.850467
2 0.662386 18.024450
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.637621633276382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6332 %
Double Excitation Contribution (+/-): 0.1683 % / 3.1985 %
||T1||/||T2|| : 5.3574
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 | | 0.971285 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.153208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7476 %
Double Excitation Contribution (+/-): 2.1549 % / 73.0975 %
||T1||/||T2|| : 0.5735
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 | | -0.153570 |
| 5 3 | 1 1 | 18 | | 0.453320 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.819244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.099494
Printed all double excitations greater than 0.173496
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289389 7.874677
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289389 7.874686
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.010618607884908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7583 %
Double Excitation Contribution (+/-): 0.1682 % / 3.0735 %
||T1||/||T2|| : 5.4633
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 | | 0.971973 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.149398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036009
*******************************************************************************
--------------------------
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= 0.982235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4502285841 12.2513429839
2 0.7798451490 21.2206659737
3 0.9810792444 26.6965242603
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.849779432364159
@@ 8 2 -198.520162867452910
@@ 8 3 -198.318928772034212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0838 %
Double Excitation Contribution : 99.9162 %
||T1||/||T2|| : 0.0290
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 | | 0.016652 |
| 3 6 | 1 1 | 24 | | -0.016652 |
| 6 3 | 1 1 | 14 | | -0.009843 |
| 7 2 | 1 1 | 7 | | 0.009843 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695593 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.005788
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4121 %
Double Excitation Contribution : 99.5879 %
||T1||/||T2|| : 0.0643
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 | | -0.040670 |
| 3 6 | 1 1 | 24 | | -0.040670 |
| 6 3 | 1 1 | 14 | | -0.018074 |
| 7 2 | 1 1 | 7 | | -0.018074 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.689202 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.689202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.012839
Printed all double excitations greater than 0.199587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3300 %
Double Excitation Contribution : 5.6700 %
||T1||/||T2|| : 4.0788
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 | | -0.680748 |
| 3 6 | 1 1 | 24 | | 0.680748 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.101574 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.101574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047623
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= 0.981079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450258 12.252157
2 0.779928 21.222933
3 0.981077 26.696468
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.318930848503157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0838 %
Double Excitation Contribution : 99.9162 %
||T1||/||T2|| : 0.0290
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 | | 0.016654 |
| 3 6 | 1 1 | 24 | | -0.016654 |
| 6 3 | 1 1 | 14 | | -0.009843 |
| 7 2 | 1 1 | 7 | | 0.009843 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695593 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.005789
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4121 %
Double Excitation Contribution : 99.5879 %
||T1||/||T2|| : 0.0643
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 | | -0.040670 |
| 3 6 | 1 1 | 24 | | -0.040670 |
| 6 3 | 1 1 | 14 | | -0.018074 |
| 7 2 | 1 1 | 7 | | -0.018074 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.689202 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.689202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.012839
Printed all double excitations greater than 0.199587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3300 %
Double Excitation Contribution : 5.6700 %
||T1||/||T2|| : 4.0788
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 | | -0.680748 |
| 3 6 | 1 1 | 24 | | 0.680748 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.101574 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.101574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047623
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= 0.779928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455256 12.388141
2 0.793453 21.590955
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= 0.793453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454932 12.379335
2 0.792599 21.567718
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= 0.792599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454953 12.379892
2 0.792653 21.569194
Converged root to diff. -0.000054 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.507354697456719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0863 %
Double Excitation Contribution : 99.9137 %
||T1||/||T2|| : 0.0294
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 | | 0.016964 |
| 3 6 | 1 1 | 24 | | -0.016964 |
| 6 3 | 1 1 | 14 | | -0.009942 |
| 7 2 | 1 1 | 7 | | 0.009942 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695546 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.005875
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4884 %
Double Excitation Contribution : 99.5116 %
||T1||/||T2|| : 0.0701
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 | | -0.044684 |
| 3 6 | 1 1 | 24 | | -0.044684 |
| 6 3 | 1 1 | 14 | | -0.019070 |
| 7 2 | 1 1 | 7 | | -0.019070 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688213 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.688213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.013977
Printed all double excitations greater than 0.199511
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462558 12.586857
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462397 12.582470
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462401 12.582563
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 -198.837607309757544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0903 %
Double Excitation Contribution : 99.9097 %
||T1||/||T2|| : 0.0301
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 | | 0.017449 |
| 3 6 | 1 1 | 24 | | -0.017449 |
| 6 3 | 1 1 | 14 | | -0.010102 |
| 7 2 | 1 1 | 7 | | 0.010102 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695480 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006010
Printed all double excitations greater than 0.199910
*******************************************************************************
--------------------------
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= 0.956769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4543025920 12.3622023771
2 0.6910465536 18.8043332759
3 0.9560225938 26.0146981137
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.845705424501688
@@ 8 2 -198.608961462889937
@@ 8 3 -198.343985422638241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3456 %
Double Excitation Contribution (+/-): 0.0982 % / 99.5562 %
||T1||/||T2|| : 0.0589
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 | | -0.034100 |
| 3 6 | 1 1 | 24 | | -0.034100 |
| 6 3 | 1 1 | 14 | | 0.019440 |
| 7 2 | 1 1 | 7 | | 0.019440 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694348 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.011758
Printed all double excitations greater than 0.199654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8435 %
Double Excitation Contribution (+/-): 0.1151 % / 99.0414 %
||T1||/||T2|| : 0.0922
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 | | -0.055505 |
| 3 6 | 1 1 | 24 | | 0.055505 |
| 6 3 | 1 1 | 14 | | -0.029307 |
| 7 2 | 1 1 | 7 | | 0.029307 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.687976 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.687976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.018369
Printed all double excitations greater than 0.199155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1466 %
Double Excitation Contribution (+/-): 0.4996 % / 1.3538 %
||T1||/||T2|| : 7.2771
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 | | 0.688670 |
| 3 6 | 1 1 | 24 | | 0.688670 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050082 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.050082 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.037686 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.037686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027228
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= 0.956023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454321 12.362717
2 0.691101 18.805824
3 0.956020 26.014634
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.343987784800845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3456 %
Double Excitation Contribution (+/-): 0.0982 % / 99.5561 %
||T1||/||T2|| : 0.0589
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 | | -0.034103 |
| 3 6 | 1 1 | 24 | | -0.034103 |
| 6 3 | 1 1 | 14 | | 0.019440 |
| 7 2 | 1 1 | 7 | | 0.019440 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694348 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.011758
Printed all double excitations greater than 0.199654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8435 %
Double Excitation Contribution (+/-): 0.1151 % / 99.0414 %
||T1||/||T2|| : 0.0922
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 | | -0.055505 |
| 3 6 | 1 1 | 24 | | 0.055505 |
| 6 3 | 1 1 | 14 | | -0.029307 |
| 7 2 | 1 1 | 7 | | 0.029307 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.687976 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.687976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.018369
Printed all double excitations greater than 0.199155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1466 %
Double Excitation Contribution (+/-): 0.4996 % / 1.3538 %
||T1||/||T2|| : 7.2771
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 | | 0.688670 |
| 3 6 | 1 1 | 24 | | 0.688670 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050082 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.050082 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.037686 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.037686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027228
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= 0.691101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460707 12.536466
2 0.709068 19.294727
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= 0.709068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460294 12.525236
2 0.707946 19.264181
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= 0.707946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460320 12.525936
2 0.708015 19.266080
Converged root to diff. -0.000070 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.591992572554460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3590 %
Double Excitation Contribution (+/-): 0.0977 % / 99.5433 %
||T1||/||T2|| : 0.0600
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 | | -0.034920 |
| 3 6 | 1 1 | 24 | | -0.034920 |
| 6 3 | 1 1 | 14 | | 0.019683 |
| 7 2 | 1 1 | 7 | | 0.019683 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694257 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.011983
Printed all double excitations greater than 0.199641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0036 %
Double Excitation Contribution (+/-): 0.1150 % / 98.8814 %
||T1||/||T2|| : 0.1007
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 | | -0.061337 |
| 3 6 | 1 1 | 24 | | 0.061337 |
| 6 3 | 1 1 | 14 | | -0.031154 |
| 7 2 | 1 1 | 7 | | 0.031154 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.686494 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.686494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.020036
Printed all double excitations greater than 0.198994
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465774 12.674348
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465659 12.671238
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465662 12.671303
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 -198.834346180084850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3706 %
Double Excitation Contribution (+/-): 0.0973 % / 99.5321 %
||T1||/||T2|| : 0.0610
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 | | -0.035609 |
| 3 6 | 1 1 | 24 | | -0.035609 |
| 6 3 | 1 1 | 14 | | 0.019904 |
| 7 2 | 1 1 | 7 | | 0.019904 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694183 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.012175
Printed all double excitations greater than 0.199629
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7569237582
Total MP2 energy: -199.2784865165
Total CC2 energy: -199.2855733484
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0008355 | 27.23412 | 219658.005 | 92.14 |
| ^1Ag | 2 | 1.0953528 | 29.80607 | 240402.149 | 96.12 |
| ^1Ag | 3 | 1.1079495 | 30.14884 | 243166.816 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9121691 | 24.82138 | 200197.965 | 98.76 |
| ^3Ag | 2 | 1.0100407 | 27.48461 | 221678.318 | 99.26 |
| ^3Ag | 3 | 1.0657068 | 28.99936 | 233895.601 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1967562 | 5.35401 | 43182.988 | 95.90 |
| ^1B3u | 2 | 0.9294686 | 25.29213 | 203994.781 | 94.43 |
| ^1B3u | 3 | 0.9944608 | 27.06065 | 218258.914 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1479007 | 4.02458 | 32460.446 | 98.84 |
| ^3B3u | 2 | 0.9054433 | 24.63836 | 198721.826 | 98.44 |
| ^3B3u | 3 | 0.9714345 | 26.43408 | 213205.224 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1967562 | 5.35401 | 43182.988 | 95.90 |
| ^1B2u | 2 | 0.9294686 | 25.29213 | 203994.781 | 94.43 |
| ^1B2u | 3 | 0.9944608 | 27.06065 | 218258.914 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1479007 | 4.02458 | 32460.446 | 98.84 |
| ^3B2u | 2 | 0.9054433 | 24.63836 | 198721.826 | 98.44 |
| ^3B2u | 3 | 0.9714345 | 26.43408 | 213205.224 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1026431 | 30.00445 | 242002.195 | 97.26 |
| ^1B1g | 2 | 1.1079491 | 30.14883 | 243166.714 | 96.80 |
| ^1B1g | 3 | 1.1218297 | 30.52654 | 246213.167 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0657054 | 28.99932 | 233895.303 | 99.13 |
| ^3B1g | 2 | 1.1031979 | 30.01954 | 242123.944 | 98.98 |
| ^3B1g | 3 | 1.1213232 | 30.51276 | 246102.002 | 96.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5909807 | 16.08140 | 129705.273 | 96.90 |
| ^1B1u | 2 | 0.9729534 | 26.47541 | 213538.582 | 95.30 |
| ^1B1u | 3 | 1.0419499 | 28.35290 | 228681.579 | 93.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3043343 | 8.28136 | 66793.650 | 99.52 |
| ^3B1u | 2 | 0.9120287 | 24.81756 | 200167.159 | 98.69 |
| ^3B1u | 3 | 0.9489473 | 25.82217 | 208269.861 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3400056 | 9.25202 | 74622.607 | 94.50 |
| ^1B2g | 2 | 0.8472853 | 23.05580 | 185957.620 | 94.92 |
| ^1B2g | 3 | 1.0612480 | 28.87803 | 232917.015 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3022600 | 8.22491 | 66338.406 | 98.63 |
| ^3B2g | 2 | 0.8267830 | 22.49791 | 181457.897 | 98.19 |
| ^3B2g | 3 | 1.0452521 | 28.44276 | 229406.320 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3400056 | 9.25202 | 74622.607 | 94.50 |
| ^1B3g | 2 | 0.8472853 | 23.05580 | 185957.620 | 94.92 |
| ^1B3g | 3 | 1.0612480 | 28.87803 | 232917.015 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3022600 | 8.22491 | 66338.406 | 98.63 |
| ^3B3g | 2 | 0.8267830 | 22.49791 | 181457.897 | 98.19 |
| ^3B3g | 3 | 1.0452521 | 28.44276 | 229406.320 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9719147 | 26.44714 | 213310.609 | 95.50 |
| ^1Au | 2 | 0.9729547 | 26.47545 | 213538.882 | 95.30 |
| ^1Au | 3 | 1.2546886 | 34.14181 | 275372.307 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9489478 | 25.82218 | 208269.976 | 98.36 |
| ^3Au | 2 | 0.9724429 | 26.46152 | 213426.535 | 98.14 |
| ^3Au | 3 | 1.2401043 | 33.74495 | 272171.428 | 97.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2847378262
2 ^1Ag -198.1902205536
3 ^1Ag -198.1776238025
1 ^3Ag -198.3734042964
2 ^3Ag -198.2755326036
3 ^3Ag -198.2198665661
1 ^1B3u -199.0888171765
2 ^1B3u -198.3561047298
3 ^1B3u -198.2911125531
1 ^3B3u -199.1376726723
2 ^3B3u -198.3801300771
3 ^3B3u -198.3141388599
1 ^1B2u -199.0888171765
2 ^1B2u -198.3561047298
3 ^1B2u -198.2911125531
1 ^3B2u -199.1376726723
2 ^3B2u -198.3801300771
3 ^3B2u -198.3141388599
1 ^1B1g -198.1829302062
2 ^1B1g -198.1776242666
3 ^1B1g -198.1637436063
1 ^3B1g -198.2198679261
2 ^3B1g -198.1823754753
3 ^3B1g -198.1642501092
1 ^1B1u -198.6945926338
2 ^1B1u -198.3126199699
3 ^1B1u -198.2436233990
1 ^3B1u -198.9812390854
2 ^3B1u -198.3735446569
3 ^3B1u -198.3366260278
1 ^1B2g -198.9455677294
2 ^1B2g -198.4382880825
3 ^1B2g -198.2243253337
1 ^3B2g -198.9833133300
2 ^3B2g -198.4587903275
3 ^3B2g -198.2403212348
1 ^1B3g -198.9455677294
2 ^1B3g -198.4382880825
3 ^1B3g -198.2243253337
1 ^3B3g -198.9833133300
2 ^3B3g -198.4587903275
3 ^3B3g -198.2403212348
1 ^1Au -198.3136586920
2 ^1Au -198.3126186037
3 ^1Au -198.0308847884
1 ^3Au -198.3366255081
2 ^3Au -198.3131304930
3 ^3Au -198.0454690656
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.2855733484
Total CCSD energy: -199.2822904125
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5514001 | 15.00436 | 121018.336 | 0.22 |
| ^1Ag | 2 | 0.5589044 | 15.20856 | 122665.332 | 0.68 |
| ^1Ag | 3 | 0.9235421 | 25.13086 | 202694.049 | 69.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9003284 | 24.49918 | 197599.241 | 98.21 |
| ^3Ag | 2 | 1.0033786 | 27.30332 | 220216.150 | 99.06 |
| ^3Ag | 3 | 1.0607321 | 28.86399 | 232803.793 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1928782 | 5.24848 | 42331.869 | 94.08 |
| ^1B3u | 2 | 0.9388591 | 25.54765 | 206055.743 | 94.17 |
| ^1B3u | 3 | 0.9999158 | 27.20909 | 219456.158 | 11.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1445844 | 3.93434 | 31732.606 | 98.61 |
| ^3B3u | 2 | 0.9081790 | 24.71281 | 199322.240 | 98.46 |
| ^3B3u | 3 | 0.9465707 | 25.75750 | 207748.259 | 24.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1928782 | 5.24848 | 42331.869 | 94.08 |
| ^1B2u | 2 | 0.9388591 | 25.54765 | 206055.743 | 94.17 |
| ^1B2u | 3 | 0.9999158 | 27.20909 | 219456.158 | 11.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1445844 | 3.93434 | 31732.606 | 98.61 |
| ^3B2u | 2 | 0.9081790 | 24.71281 | 199322.240 | 98.46 |
| ^3B2u | 3 | 0.9465707 | 25.75750 | 207748.259 | 24.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5514011 | 15.00439 | 121018.558 | 0.11 |
| ^1B1g | 2 | 1.0809970 | 29.41542 | 237251.410 | 38.59 |
| ^1B1g | 3 | 1.0984998 | 29.89170 | 241092.840 | 96.59 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5374723 | 14.62537 | 117961.539 | 0.44 |
| ^3B1g | 2 | 1.0127587 | 27.55857 | 222274.832 | 16.81 |
| ^3B1g | 3 | 1.0607334 | 28.86402 | 232804.076 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5876442 | 15.99061 | 128973.001 | 95.32 |
| ^1B1u | 2 | 0.9805009 | 26.68079 | 215195.071 | 92.75 |
| ^1B1u | 3 | 1.0343178 | 28.14522 | 227006.512 | 48.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2910869 | 7.92088 | 63886.191 | 99.44 |
| ^3B1u | 2 | 0.5995076 | 16.31343 | 131576.706 | 0.70 |
| ^3B1u | 3 | 0.6018137 | 16.37618 | 132082.832 | 0.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3233087 | 8.79768 | 70958.050 | 88.99 |
| ^1B2g | 2 | 0.8594038 | 23.38557 | 188617.322 | 92.74 |
| ^1B2g | 3 | 0.8770940 | 23.86694 | 192499.887 | 10.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2948385 | 8.02296 | 64709.572 | 97.92 |
| ^3B2g | 2 | 0.8048400 | 21.90081 | 176641.961 | 24.06 |
| ^3B2g | 3 | 0.8367598 | 22.76939 | 183647.543 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3233087 | 8.79768 | 70958.050 | 88.99 |
| ^1B3g | 2 | 0.8594038 | 23.38557 | 188617.322 | 92.74 |
| ^1B3g | 3 | 0.8770940 | 23.86694 | 192499.887 | 10.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2948385 | 8.02296 | 64709.572 | 97.92 |
| ^3B3g | 2 | 0.8048400 | 21.90081 | 176641.961 | 24.06 |
| ^3B3g | 3 | 0.8367598 | 22.76939 | 183647.543 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5965167 | 16.23204 | 130920.273 | 0.17 |
| ^1Au | 2 | 0.9804997 | 26.68075 | 215194.803 | 92.75 |
| ^1Au | 3 | 0.9822355 | 26.72799 | 215575.764 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5995074 | 16.31343 | 131576.674 | 0.70 |
| ^3Au | 2 | 0.9481199 | 25.79965 | 208088.255 | 47.37 |
| ^3Au | 3 | 0.9567691 | 26.03501 | 209986.542 | 98.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7308902973
2 ^1Ag -198.7233860297
3 ^1Ag -198.3587483622
1 ^3Ag -198.3819620154
2 ^3Ag -198.2789117959
3 ^3Ag -198.2215582747
1 ^1B3u -199.0894122231
2 ^1B3u -198.3434313597
3 ^1B3u -198.2823745755
1 ^3B3u -199.1377060202
2 ^3B3u -198.3741114568
3 ^3B3u -198.3357196893
1 ^1B2u -199.0894122231
2 ^1B2u -198.3434313597
3 ^1B2u -198.2823745755
1 ^3B2u -199.1377060202
2 ^3B2u -198.3741114568
3 ^3B2u -198.3357196893
1 ^1B1g -198.7308892846
2 ^1B1g -198.2012934409
3 ^1B1g -198.1837905954
1 ^3B1g -198.7448180903
2 ^3B1g -198.2695317500
3 ^3B1g -198.2215569834
1 ^1B1u -198.6946461757
2 ^1B1u -198.3017895154
3 ^1B1u -198.2479726294
1 ^3B1u -198.9912035056
2 ^3B1u -198.6827828216
3 ^3B1u -198.6804767432
1 ^1B2g -198.9589817427
2 ^1B2g -198.4228866527
3 ^1B2g -198.4051963828
1 ^3B2g -198.9874519060
2 ^3B2g -198.4774504093
3 ^3B2g -198.4455306320
1 ^1B3g -198.9589817427
2 ^1B3g -198.4228866527
3 ^1B3g -198.4051963828
1 ^3B3g -198.9874519060
2 ^3B3g -198.4774504093
3 ^3B3g -198.4455306320
1 ^1Au -198.6857737537
2 ^1Au -198.3017907362
3 ^1Au -198.3000549487
1 ^3Au -198.6827829692
2 ^3Au -198.3341705529
3 ^3Au -198.3255213215
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.2822904125
Total CC3 energy: -199.3000080165
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4069706 | 11.07423 | 89319.727 | 0.13 |
| ^1Ag | 2 | 0.4198017 | 11.42339 | 92135.820 | 0.41 |
| ^1Ag | 3 | 0.8283613 | 22.54086 | 181804.289 | 36.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8967833 | 24.40271 | 196821.173 | 97.67 |
| ^3Ag | 2 | 1.0025947 | 27.28199 | 220044.101 | 98.71 |
| ^3Ag | 3 | 1.0593248 | 28.82569 | 232494.909 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1904688 | 5.18292 | 41803.060 | 92.31 |
| ^1B3u | 2 | 0.8540894 | 23.24095 | 187450.954 | 4.87 |
| ^1B3u | 3 | 0.9356896 | 25.46141 | 205360.121 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1443294 | 3.92740 | 31676.648 | 98.27 |
| ^3B3u | 2 | 0.8019506 | 21.82219 | 176007.816 | 10.36 |
| ^3B3u | 3 | 0.9046795 | 24.61758 | 198554.192 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1904688 | 5.18292 | 41803.060 | 92.31 |
| ^1B2u | 2 | 0.8540894 | 23.24095 | 187450.954 | 4.87 |
| ^1B2u | 3 | 0.9356896 | 25.46141 | 205360.121 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1443294 | 3.92740 | 31676.648 | 98.27 |
| ^3B2u | 2 | 0.8019506 | 21.82219 | 176007.816 | 10.36 |
| ^3B2u | 3 | 0.9046795 | 24.61758 | 198554.192 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4069698 | 11.07421 | 89319.543 | 0.07 |
| ^1B1g | 2 | 0.8554943 | 23.27918 | 187759.297 | 0.41 |
| ^1B1g | 3 | 1.0972268 | 29.85706 | 240813.439 | 93.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3874869 | 10.54405 | 85043.535 | 0.25 |
| ^3B1g | 2 | 0.7859492 | 21.38677 | 172495.913 | 1.07 |
| ^3B1g | 3 | 1.0593248 | 28.82569 | 232494.908 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5764786 | 15.68678 | 126522.429 | 94.23 |
| ^1B1u | 2 | 0.7926508 | 21.56913 | 173966.738 | 0.49 |
| ^1B1u | 3 | 0.8452472 | 23.00035 | 185510.322 | 5.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2948604 | 8.02356 | 64714.367 | 99.38 |
| ^3B1u | 2 | 0.4656624 | 12.67132 | 102201.092 | 0.37 |
| ^3B1u | 3 | 0.4683795 | 12.74526 | 102797.423 | 0.75 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3119658 | 8.48902 | 68468.577 | 83.00 |
| ^1B2g | 2 | 0.7398117 | 20.13130 | 162369.910 | 13.10 |
| ^1B2g | 3 | 0.8582527 | 23.35424 | 188364.687 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2893894 | 7.87469 | 63513.633 | 96.76 |
| ^3B2g | 2 | 0.6623864 | 18.02445 | 145377.006 | 24.75 |
| ^3B2g | 3 | 0.8354247 | 22.73306 | 183354.525 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3119658 | 8.48902 | 68468.577 | 83.00 |
| ^1B3g | 2 | 0.7398117 | 20.13130 | 162369.910 | 13.10 |
| ^1B3g | 3 | 0.8582527 | 23.35424 | 188364.687 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2893894 | 7.87469 | 63513.633 | 96.76 |
| ^3B3g | 2 | 0.6623864 | 18.02445 | 145377.006 | 24.75 |
| ^3B3g | 3 | 0.8354247 | 22.73306 | 183354.525 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4624007 | 12.58256 | 101485.224 | 0.09 |
| ^1Au | 2 | 0.7926533 | 21.56919 | 173967.293 | 0.49 |
| ^1Au | 3 | 0.9810772 | 26.69647 | 215321.548 | 94.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4656618 | 12.67130 | 102200.959 | 0.37 |
| ^3Au | 2 | 0.7080154 | 19.26608 | 155391.427 | 1.00 |
| ^3Au | 3 | 0.9560202 | 26.01463 | 209822.186 | 98.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8930373921
2 ^1Ag -198.8802063283
3 ^1Ag -198.4716467190
1 ^3Ag -198.4032247610
2 ^3Ag -198.2974133139
3 ^3Ag -198.2406832588
1 ^1B3u -199.1095392567
2 ^1B3u -198.4459186169
3 ^1B3u -198.3643184487
1 ^3B3u -199.1556785894
2 ^3B3u -198.4980573920
3 ^3B3u -198.3953285429
1 ^1B2u -199.1095392567
2 ^1B2u -198.4459186169
3 ^1B2u -198.3643184487
1 ^3B2u -199.1556785894
2 ^3B2u -198.4980573920
3 ^3B2u -198.3953285429
1 ^1B1g -198.8930382305
2 ^1B1g -198.4445137034
3 ^1B1g -198.2027812468
1 ^3B1g -198.9125211548
2 ^3B1g -198.5140587987
3 ^3B1g -198.2406832607
1 ^1B1u -198.7235294071
2 ^1B1u -198.5073572288
3 ^1B1u -198.4547607869
1 ^3B1u -199.0051476642
2 ^3B1u -198.8343455737
3 ^3B1u -198.8316284891
1 ^1B2g -198.9880422241
2 ^1B2g -198.5601962669
3 ^1B2g -198.4417553464
1 ^3B2g -199.0106186079
2 ^3B2g -198.6376216333
3 ^3B2g -198.4645833223
1 ^1B3g -198.9880422241
2 ^1B3g -198.5601962669
3 ^1B3g -198.4417553464
1 ^3B3g -199.0106186079
2 ^3B3g -198.6376216333
3 ^3B3g -198.4645833223
1 ^1Au -198.8376073098
2 ^1Au -198.5073546975
3 ^1Au -198.3189308485
1 ^3Au -198.8343461801
2 ^3Au -198.5919925726
3 ^3Au -198.3439877848
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10191.202 2877.143
Date and time (Linux) : Wed Oct 9 12:41:37 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 49 minutes 52 seconds
Total wall time used in DALTON: 47 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 12:41:37 2019
Host name : nazare086.cluster
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