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BSE-PES/Data/diatomics/BF/TZ/bf_bf-19.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 15:41:29 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
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: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.69707688 Isotope 1
5 : 0.00000000 0.00000000 -1.20292312 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.046179 0.000000 1.000000 0.000000
IC 7.046179 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71723.84 MHz ( 2.392450 cm-1)
@ Nuclear repulsion energy : 23.684210526316 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.25907633 0.65850632 2.19654064
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.386959 -7.730130 -1.783515 -0.784884 -0.366234
-0.133378
Huckel EWMO eigenvalues for symmetry : 2
-0.797607 -0.242293
Huckel EWMO eigenvalues for symmetry : 3
-0.797607 -0.242293
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:41:30 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/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 EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.708143719 2.65D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995105
@ MULPOP B 0.27; F -0.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.021412069 6.80D-01 -3.13D-01 5 1 1 0
Virial theorem: -V/T = 1.984047
@ MULPOP B -0.13; F 0.13;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.040409601 1.96D-01 -1.90D-02 5 1 1 0
Virial theorem: -V/T = 1.992254
@ MULPOP B -0.20; F 0.20;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.042875672 7.06D-02 -2.47D-03 5 1 1 0
Virial theorem: -V/T = 1.989794
@ MULPOP B -0.18; F 0.18;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.043207454 1.33D-02 -3.32D-04 5 1 1 0
Virial theorem: -V/T = 1.990526
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 6 -124.043231295 1.96D-03 -2.38D-05 5 1 1 0
Virial theorem: -V/T = 1.990441
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 7 -124.043231874 2.72D-04 -5.79D-07 5 1 1 0
Virial theorem: -V/T = 1.990457
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 8 -124.043231883 4.23D-05 -9.04D-09 5 1 1 0
Virial theorem: -V/T = 1.990455
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 9 -124.043231883 6.19D-06 -2.42D-10 5 1 1 0
Virial theorem: -V/T = 1.990455
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 10 -124.043231883 6.70D-07 -2.84D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.043231882801 6.70D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.43325810 -7.64866652 -1.85200302 -0.95810158 -0.37387825
0.16117835 0.23646685 0.54313910 0.54562567 0.76273173
0.91162256 0.97215830 1.42847103 1.74308043 1.92944908
2.04967245 2.21243295 2.36680878 2.75428505 3.37625308
3.55455387 4.02036493 4.80343463 6.51614540 7.44486263
2 B1 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786
1.21258186 1.92283020 2.03345944 2.31656303 2.47709122
3.35214395 4.85128314 7.25522148 7.57986811 9.04904271
9.99724137
3 B2 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786
1.21258186 1.92283020 2.03345944 2.31656303 2.47709122
3.35214395 4.85128314 7.25522148 7.57986811 9.04904271
9.99724137
4 A2 0.54313910 1.74308043 2.04967245 2.75428505 7.44486263
8.95926851
E(LUMO) : 0.12460059 au (symmetry 3)
- E(HOMO) : -0.37387825 au (symmetry 1)
------------------------------------------
gap : 0.49847884 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.383 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.043231882801
@ Nuclear repulsion: 23.684210526316
@ Electronic energy: -147.727442409116
@ Final gradient norm: 0.000000669777
Date and time (Linux) : Wed Oct 9 15:41:30 2019
Host name : nazare063.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 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0016 0.9980 -0.0493 0.0299 0.0017 0.0085 -0.0802
2 B :s 0.0063 0.0058 0.3128 -0.4117 0.7145 -0.0600 0.0349
3 B :s 0.0003 0.0079 -0.0130 0.0049 -0.0376 -0.6463 0.7693
4 B :s -0.0031 -0.0067 -0.1062 0.1700 0.2885 2.8974 -3.4635
5 B :pz 0.0006 0.0305 0.4027 -0.5126 -0.6215 0.2940 -0.1530
6 B :pz 0.0037 -0.0174 -0.1473 0.1744 0.1035 -0.5655 -0.9640
7 B :pz -0.0001 -0.0104 -0.1409 0.1939 0.1190 0.9983 1.0683
8 B :dxx -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312
9 B :dyy -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312
10 B :dzz 0.0001 0.0036 0.0253 -0.0237 -0.0182 -0.1083 0.0600
11 B :dxx 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692
12 B :dyy 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692
13 B :dzz 0.0009 0.0016 0.0060 -0.0115 -0.0306 -0.4118 0.6366
14 B :fxxz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611
15 B :fyyz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611
16 B :fzzz -0.0001 0.0014 0.0103 -0.0107 -0.0044 0.0495 0.0477
17 F :s 0.9943 -0.0019 -0.0094 0.0029 -0.0045 -0.0181 0.0034
18 F :s -0.0183 0.0055 0.9137 0.2672 -0.1371 -0.2473 -0.0642
19 F :s 0.0077 -0.0032 -0.0073 0.0076 0.0049 0.0762 0.0316
20 F :s -0.0062 -0.0007 -0.1826 0.2647 -0.0072 -0.6566 0.0941
21 F :pz -0.0027 -0.0132 -0.2034 0.9474 0.1264 -0.1110 0.0851
22 F :pz 0.0016 0.0163 0.0547 -0.0714 -0.0206 0.0303 -0.1073
23 F :pz 0.0026 0.0039 0.0758 -0.1317 -0.0225 -0.1121 -0.2262
27 F :dxx 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222
28 F :dyy 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222
29 F :dzz 0.0028 -0.0024 0.0078 -0.0088 0.0009 0.0832 0.0464
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.1472 0.0800 -0.3128 -0.2575 0.1786 0.0000
2 B :s -0.0000 -0.7529 0.9173 -1.6774 -1.4700 1.0380 0.0000
3 B :s 0.0000 0.6242 -2.0427 -0.3661 0.6458 -0.6742 0.0000
4 B :s 0.0000 -1.3125 3.7335 1.1741 -1.4449 0.3386 -0.0000
5 B :pz 0.0000 -0.2858 -0.0217 -0.3593 1.8027 2.3134 0.0000
6 B :pz -0.0000 1.8994 -3.2958 -0.4179 -4.7317 -3.6026 0.0000
7 B :pz -0.0000 -0.6143 0.1329 1.0536 -0.1994 -0.2139 -0.0000
8 B :dxx -0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 0.1681
9 B :dyy 0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 -0.1681
10 B :dzz -0.0000 0.1081 -0.3726 0.0034 -0.0587 -0.4183 0.0000
11 B :dxx 0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 -0.1530
12 B :dyy -0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 0.1530
13 B :dzz 0.0000 -0.0819 -2.3734 0.4301 -0.1023 0.1426 0.0000
14 B :fxxz 0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 0.3630
15 B :fyyz -0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 -0.3630
16 B :fzzz 0.0000 -0.1682 0.0602 0.0489 0.2640 0.3029 -0.0000
17 F :s 0.0000 -0.0072 -0.0106 -0.0403 0.0941 -0.0174 -0.0000
18 F :s 0.0000 -0.1380 0.1787 0.2287 0.4462 -0.2829 -0.0000
19 F :s -0.0000 0.0218 0.0234 0.4222 0.3073 0.0487 0.0000
20 F :s 0.0000 0.2184 3.8521 -1.8713 -0.0660 -0.2224 -0.0000
21 F :pz -0.0000 0.2161 0.1724 0.0127 0.0713 0.6735 -0.0000
22 F :pz 0.0000 0.1884 -0.2477 0.7329 -1.0351 -0.1044 0.0000
23 F :pz 0.0000 -0.0014 -0.6279 -1.8537 1.1158 -0.7880 0.0000
24 F :dxx 0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 0.0083
25 F :dyy -0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 -0.0083
26 F :dzz -0.0000 0.0020 0.0077 0.0297 0.0291 0.0041 0.0000
27 F :dxx 0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 0.1742
28 F :dyy -0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 -0.1742
29 F :dzz -0.0000 -0.0677 0.0960 0.3379 0.3836 0.2915 -0.0000
30 F :fxxz -0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 0.0055
31 F :fyyz 0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 -0.0055
32 F :fzzz 0.0000 -0.0028 0.0014 -0.0517 0.0426 -0.0112 -0.0000
Orbital 15
1 B :s 0.3025
2 B :s 0.3095
3 B :s -4.6236
4 B :s 3.3247
5 B :pz 0.8490
6 B :pz -7.7951
7 B :pz -0.1495
8 B :dxx -0.5396
9 B :dyy -0.5396
10 B :dzz -0.9263
11 B :dxx -1.2189
12 B :dyy -1.2189
13 B :dzz -2.7604
14 B :fxxz 0.3195
15 B :fyyz 0.3195
16 B :fzzz 0.1182
17 F :s -0.2513
18 F :s -1.1207
19 F :s -0.8224
20 F :s 13.5937
21 F :pz 0.0421
22 F :pz -0.8337
23 F :pz -2.6288
24 F :dxx -0.0427
25 F :dyy -0.0427
26 F :dzz -0.0601
27 F :dxx -0.6419
28 F :dyy -0.6419
29 F :dzz -0.5782
30 F :fxxz 0.0331
31 F :fyyz 0.0331
32 F :fzzz 0.0236
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 -0.0000
2 B :px 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 0.0000
3 B :px 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000
4 B :dxz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000
5 B :dxz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 0.0000
6 B :fxxx -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040
7 B :fxyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120
8 B :fxzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000
9 F :px -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000
10 F :px -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000
11 F :px 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000
12 F :dxz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000
13 F :dxz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000
14 F :fxxx 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013
15 F :fxyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040
16 F :fxzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 -0.0000
Orbital 8 9 10 11
1 B :px 0.4659 0.3214 -0.1822 1.4070
2 B :px -0.3948 -1.6769 5.4266 -0.3693
3 B :px 0.0557 -0.0038 -0.6357 -0.2550
4 B :dxz -0.8370 -0.4103 -0.1115 1.1621
5 B :dxz 1.0695 -0.5366 0.1926 0.6235
6 B :fxxx 0.0453 0.3383 -0.8209 -0.0008
7 B :fxyy 0.0453 0.3383 -0.8209 -0.0008
8 B :fxzz 0.4485 -0.7408 -0.8743 0.6497
9 F :px 0.3684 -0.0331 0.1571 -1.5452
10 F :px -0.2061 1.2375 0.1323 1.7244
11 F :px -1.2443 0.6488 -0.4103 -1.3796
12 F :dxz 0.0083 0.0394 0.0006 -0.0094
13 F :dxz 0.4129 0.0058 0.1100 1.4598
14 F :fxxx 0.0134 -0.0646 0.0013 -0.1498
15 F :fxyy 0.0134 -0.0646 0.0013 -0.1498
16 F :fxzz 0.0183 -0.0318 0.0025 -0.1715
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 0.0000
2 B :py 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 -0.0000
3 B :py 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000
4 B :dyz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000
5 B :dyz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 -0.0000
6 B :fxxy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120
7 B :fyyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040
8 B :fyzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000
9 F :py -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000
10 F :py -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000
11 F :py 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000
12 F :dyz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000
13 F :dyz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000
14 F :fxxy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040
15 F :fyyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013
16 F :fyzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 0.0000
Orbital 8 9 10 11
1 B :py 0.4659 0.3214 -0.1822 1.4070
2 B :py -0.3948 -1.6769 5.4266 -0.3693
3 B :py 0.0557 -0.0038 -0.6357 -0.2550
4 B :dyz -0.8370 -0.4103 -0.1115 1.1621
5 B :dyz 1.0695 -0.5366 0.1926 0.6235
6 B :fxxy 0.0453 0.3383 -0.8209 -0.0008
7 B :fyyy 0.0453 0.3383 -0.8209 -0.0008
8 B :fyzz 0.4485 -0.7408 -0.8743 0.6497
9 F :py 0.3684 -0.0331 0.1571 -1.5452
10 F :py -0.2061 1.2375 0.1323 1.7244
11 F :py -1.2443 0.6488 -0.4103 -1.3796
12 F :dyz 0.0083 0.0394 0.0006 -0.0094
13 F :dyz 0.4129 0.0058 0.1100 1.4598
14 F :fxxy 0.0134 -0.0646 0.0013 -0.1498
15 F :fyyy 0.0134 -0.0646 0.0013 -0.1498
16 F :fyzz 0.0183 -0.0318 0.0025 -0.1715
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0477 0.3363 1.0954 0.4002 0.2080 0.1121
2 B :dxy -1.0192 -0.3060 -0.5732 0.0642 -0.0510 0.0740
3 B :fxyz -0.0381 0.7261 -0.4041 0.8089 0.2094 0.2233
4 F :dxy -0.0089 0.0166 -0.0026 0.0101 -0.1911 1.1671
5 F :dxy -0.0193 0.3484 0.0814 -1.1502 -0.0513 -0.7505
6 F :fxyz 0.0020 0.0110 -0.0159 -0.0025 1.0143 0.2161
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:41:30 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.3883383245286467
Iter. 1: Coupled cluster CC2 energy : -124.3882330249569179
Iter. 2: Coupled cluster CC2 energy : -124.3909517157434266
Iter. 3: Coupled cluster CC2 energy : -124.3915204771388119
Iter. 4: Coupled cluster CC2 energy : -124.3914327154766113
Iter. 5: Coupled cluster CC2 energy : -124.3914304778537741
Iter. 6: Coupled cluster CC2 energy : -124.3914352366778502
Iter. 7: Coupled cluster CC2 energy : -124.3914351270154981
Iter. 8: Coupled cluster CC2 energy : -124.3914349831349142
Iter. 9: Coupled cluster CC2 energy : -124.3914349867438034
CC2 energy converged to within 0.10D-07 is -124.391434986744
Final 2-norm of the CC vector function: 7.33594046D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0432318828
Total MP2 energy: -124.3883383245
Total CC2 energy: -124.3914349867
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3283003787 8.9335077424
2 0.4023104646 10.9474246244
3 0.6076251764 16.5343221298
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.063134607995735
@@ 1 2 -123.989124522126232
@@ 1 3 -123.783809810374379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3435 %
Double Excitation Contribution : 2.6565 %
||T1||/||T2|| : 6.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.970977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074947 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066165 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.041691 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.037958 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.040229 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.040229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9112 %
Double Excitation Contribution : 2.0888 %
||T1||/||T2|| : 6.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.972856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.039065 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.084337 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.038260 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.038260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2096 %
Double Excitation Contribution : 4.7904 %
||T1||/||T2|| : 4.4582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.672929 |
| 2 2 | 1 1 | 136 | | -0.450436 |
| 2 2 | 2 1 | 137 | | 0.205609 |
| 3 3 | 1 1 | 151 | | 0.450436 |
| 3 3 | 2 1 | 152 | | -0.205609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.048648 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.069177 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058422 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.069177 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043774
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2960749327 8.0566087486
2 0.3459084970 9.4126490144
3 0.5676052800 15.4453253538
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.095360054045400
@@ 1 2 -124.045526489705750
@@ 1 3 -123.823829706740526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4599 %
Double Excitation Contribution (+/-): 0.1139 % / 0.4263 %
||T1||/||T2|| : 13.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962403 |
| 1 1 | 4 5 | 112 | | 0.217284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029609 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.026968 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018090 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6884 %
Double Excitation Contribution (+/-): 0.0443 % / 0.2673 %
||T1||/||T2|| : 17.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025819 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.013600 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.014890 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.015319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199688
Printed all double excitations greater than 0.011163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9744 %
Double Excitation Contribution (+/-): 0.4392 % / 0.5864 %
||T1||/||T2|| : 9.8236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.490999 |
| 2 2 | 1 1 | 136 | | -0.527926 |
| 2 2 | 2 1 | 137 | | 0.268569 |
| 3 3 | 1 1 | 151 | | -0.527926 |
| 3 3 | 2 1 | 152 | | 0.268569 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020255
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691233696 7.3232194091
2 0.4317421380 11.7483011966
3 0.6792662941 18.4837761092
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.122311617181040
@@ 2 2 -123.959692848747750
@@ 2 3 -123.712168692659873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1026 %
Double Excitation Contribution : 2.8974 %
||T1||/||T2|| : 5.7891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.958570 |
| 2 1 | 2 5 | 62 | | -0.207432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064110 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.055915 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042929 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062436 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.042929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1851 %
Double Excitation Contribution : 2.8149 %
||T1||/||T2|| : 5.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.208029 |
| 2 1 | 2 5 | 62 | | 0.953037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062456 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097781 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.039333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7512 %
Double Excitation Contribution : 5.2488 %
||T1||/||T2|| : 4.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.880365 |
| 2 1 | 2 4 | 47 | | 0.346895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.046903 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078851 |
| 2 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.048825 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045821
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674098297 4.5554531953
2 0.3992083912 10.8630129121
3 0.6604763270 17.9724750952
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.224025157088690
@@ 2 2 -123.992226595570287
@@ 2 3 -123.730958659756567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6979 %
Double Excitation Contribution (+/-): 0.0592 % / 0.2429 %
||T1||/||T2|| : 18.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.879545 |
| 2 1 | 2 5 | 62 | | -0.468032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015289 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018129 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.011677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5194 %
Double Excitation Contribution (+/-): 0.0743 % / 0.4063 %
||T1||/||T2|| : 14.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.462896 |
| 2 1 | 2 5 | 62 | | 0.876498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017867 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023824 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024021 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.018501 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014759 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2394 %
Double Excitation Contribution (+/-): 0.5716 % / 1.1891 %
||T1||/||T2|| : 7.4698
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 | 76 | | -0.206040 |
| 2 1 | 1 4 | 46 | | -0.867614 |
| 2 1 | 2 4 | 47 | | 0.401596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031078 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.029294 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.033542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026538
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691233696 7.3232194091
2 0.4317421380 11.7483011966
3 0.6792662941 18.4837761092
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.122311617181040
@@ 3 2 -123.959692848747736
@@ 3 3 -123.712168692659887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1026 %
Double Excitation Contribution : 2.8974 %
||T1||/||T2|| : 5.7891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.958570 |
| 3 1 | 2 5 | 62 | | -0.207432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064110 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.055915 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.042929 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062436 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.042929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1851 %
Double Excitation Contribution : 2.8149 %
||T1||/||T2|| : 5.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.208029 |
| 3 1 | 2 5 | 62 | | 0.953037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062456 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097781 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.039333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7512 %
Double Excitation Contribution : 5.2488 %
||T1||/||T2|| : 4.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.880365 |
| 3 1 | 2 4 | 47 | | 0.346895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.046903 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069454 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078851 |
| 3 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.048825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045821
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674098297 4.5554531953
2 0.3992083912 10.8630129121
3 0.6604763270 17.9724750952
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.224025157088704
@@ 3 2 -123.992226595570273
@@ 3 3 -123.730958659756567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6979 %
Double Excitation Contribution (+/-): 0.0592 % / 0.2429 %
||T1||/||T2|| : 18.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.879545 |
| 3 1 | 2 5 | 62 | | -0.468032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015289 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018129 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.011677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5194 %
Double Excitation Contribution (+/-): 0.0743 % / 0.4063 %
||T1||/||T2|| : 14.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.462896 |
| 3 1 | 2 5 | 62 | | 0.876498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017867 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016165 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023824 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024021 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.018501 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2394 %
Double Excitation Contribution (+/-): 0.5716 % / 1.1891 %
||T1||/||T2|| : 7.4698
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 | 82 | | -0.206040 |
| 3 1 | 1 4 | 46 | | -0.867614 |
| 3 1 | 2 4 | 47 | | 0.401596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.033542 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031078 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.029294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026538
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6076250721 16.5343192913
2 0.6089711365 16.5709475682
3 0.6138892643 16.7047766323
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.783809914690337
@@ 4 2 -123.782463850239324
@@ 4 3 -123.777545722476773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8906 %
Double Excitation Contribution : 6.1094 %
||T1||/||T2|| : 3.9202
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 | 46 | | 0.447316 |
| 2 3 | 2 1 | 47 | | -0.204185 |
| 3 2 | 1 1 | 31 | | 0.447316 |
| 3 2 | 2 1 | 32 | | -0.204185 |
| 4 1 | 1 5 | 25 | | 0.668236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.137389 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.058018 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.058018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5702 %
Double Excitation Contribution : 4.4298 %
||T1||/||T2|| : 4.6448
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 | 46 | | 0.626564 |
| 2 3 | 2 1 | 47 | | -0.278012 |
| 3 2 | 1 1 | 31 | | -0.626564 |
| 3 2 | 2 1 | 32 | | 0.278012 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.048388 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.048388 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.048388 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.048388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.042094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7455 %
Double Excitation Contribution : 4.2545 %
||T1||/||T2|| : 4.7439
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 | 46 | | -0.448161 |
| 3 2 | 1 1 | 31 | | -0.448161 |
| 4 1 | 1 5 | 25 | | 0.693916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.083789 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.043647 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | -0.050551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041253
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5762948109 15.6817795165
2 0.6069849790 16.5169014720
3 0.6079403251 16.5428977623
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.815140175883641
@@ 4 2 -123.784450007789431
@@ 4 3 -123.783494661671199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2094 %
Double Excitation Contribution (+/-): 0.2114 % / 0.5791 %
||T1||/||T2|| : 11.2024
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 | 46 | | -0.426591 |
| 2 3 | 2 1 | 47 | | 0.204763 |
| 3 2 | 1 1 | 31 | | -0.426591 |
| 3 2 | 2 1 | 32 | | 0.204763 |
| 4 1 | 1 5 | 25 | | 0.728589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 6 1 5 5 | 66 61 | (-) 6546 | -0.004672 |
| 3 2 1 1 | 6 2 5 5 | 66 62 | (-) 6654 | 0.004158 |
| 3 2 1 1 | 1 6 5 5 | 61 66 | (-) 7081 | 0.004672 |
| 3 2 1 1 | 2 6 5 5 | 62 66 | (-) 7082 | -0.004158 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.007614 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.004925 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.003848 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | -0.005925 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.007009 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | -0.005925 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.007009 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.003848 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.007614 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.004925 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.004545 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.007829 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.004459 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.007232 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.005250 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.005004 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.003953 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.003706 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.009515 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.006432 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.004395 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.004463 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.004413 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.003790 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013503 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.008385 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008518 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.008412 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008459 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | 0.008401 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.003878 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.003867 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004967 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005087 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.005086 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.005824 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004435 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.004792 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005062 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.005420 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.006209 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.004174 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.004950 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.006927 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.007033 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013503 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.008385 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.008412 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | 0.008401 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.003867 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015425 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.009223 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.009355 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | 0.009927 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.004809 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004967 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005087 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.005086 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.005824 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004435 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.005832 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.005598 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.003777 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.008459 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.004545 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.007829 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.004112 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.003980 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.005832 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.005598 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.003777 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.004459 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.007232 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.005250 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.005004 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.003953 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.003706 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.009515 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.006432 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.004395 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.004463 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.004413 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.003790 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008518 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | -0.003572 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.015462 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.015521 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.014183 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.006124 |
| 2 1 3 1 | 10 14 1 3 | 55 68 | (-) 15739 | 0.004542 |
| 2 1 3 1 | 11 14 1 3 | 56 68 | (-) 15740 | 0.006158 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.004792 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005062 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.005420 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.006209 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.004174 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.004950 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.006927 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.007033 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015425 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.009223 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.009355 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | 0.009927 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.004809 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005204 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005954 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | 0.003572 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.004112 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.003980 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005204 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005954 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.003878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.003557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0249 %
Double Excitation Contribution (+/-): 0.2210 % / 0.7540 %
||T1||/||T2|| : 10.0775
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 | 46 | | 0.464738 |
| 2 3 | 2 1 | 47 | | -0.213290 |
| 3 2 | 1 1 | 31 | | 0.464738 |
| 3 2 | 2 1 | 32 | | -0.213290 |
| 4 1 | 1 5 | 25 | | 0.673614 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.007232 |
| 3 2 1 1 | 6 1 5 5 | 66 61 | (-) 6546 | -0.004330 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.007232 |
| 3 2 1 1 | 1 6 5 5 | 61 66 | (-) 7081 | 0.004330 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.004610 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006753 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.004231 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.014657 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.009946 |
| 1 2 3 1 | 24 2 1 5 | 105 62 | (-) 6693 | 0.003960 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.014657 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.009946 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.004231 |
| 3 1 1 2 | 2 3 5 1 | 62 78 | (-) 8378 | -0.003960 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.004610 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006753 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.004567 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | -0.004917 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005538 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.004688 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.004275 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.005697 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.004159 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.007884 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005325 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.005499 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.004054 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.003950 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015094 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.009335 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009536 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.009344 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009458 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.009342 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.004161 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004258 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.005126 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.005612 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.003987 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006459 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.005707 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004003 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.005359 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.005662 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.006032 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.006892 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.004649 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.005512 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.007640 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.007752 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.015094 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.009335 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.009344 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.009342 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004258 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.017219 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.010256 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.010381 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.011022 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.005293 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.005126 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.005612 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.003987 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006459 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.005707 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004003 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.006128 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006016 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.003970 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009458 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.004567 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.004519 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.004220 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.006128 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006016 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.003970 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | -0.004917 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005538 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.004688 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.004275 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.005697 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004159 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.007884 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005325 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.005499 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.004054 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.003950 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009536 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.014845 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.014915 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.013463 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.005795 |
| 2 1 3 1 | 10 14 1 3 | 55 68 | (-) 15739 | 0.004334 |
| 2 1 3 1 | 11 14 1 3 | 56 68 | (-) 15740 | 0.005794 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.005359 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.005662 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.006032 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.006892 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.004649 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.005512 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.007640 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.007752 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.017219 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.010256 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.010381 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.011022 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.005293 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.005485 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006450 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.004519 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.004220 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.005485 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006450 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.004161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3889 %
Double Excitation Contribution (+/-): 0.4040 % / 1.2071 %
||T1||/||T2|| : 7.8146
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 | 46 | | 0.636036 |
| 2 3 | 2 1 | 47 | | -0.281232 |
| 3 2 | 1 1 | 31 | | -0.636036 |
| 3 2 | 2 1 | 32 | | 0.281232 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027436 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.027436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025386
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.3914349867438034
Iter. 1: Coupled cluster CCSD energy : -124.3941405487544785
Iter. 2: Coupled cluster CCSD energy : -124.4010766460326778
Iter. 3: Coupled cluster CCSD energy : -124.4010664137747000
Iter. 4: Coupled cluster CCSD energy : -124.4008423650974180
Iter. 5: Coupled cluster CCSD energy : -124.4008737639209272
Iter. 6: Coupled cluster CCSD energy : -124.4008655570429909
Iter. 7: Coupled cluster CCSD energy : -124.4008661413209609
Iter. 8: Coupled cluster CCSD energy : -124.4008663073295793
Iter. 9: Coupled cluster CCSD energy : -124.4008663367547172
Iter. 10: Coupled cluster CCSD energy : -124.4008663090343560
Iter. 11: Coupled cluster CCSD energy : -124.4008663115872366
CCSD energy converged to within 0.10D-07 is -124.400866311587
Final 2-norm of the CC vector function: 4.82249001D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.3914349867
Total CCSD energy: -124.4008663116
+--------------------------------------------+
! 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: 27462
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 0.3287453346 8.9456156078
2 0.3979587249 10.8290077632
3 0.5019474657 13.6586853435
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.072120976959582
@@ 1 2 -124.002907586679385
@@ 1 3 -123.898918845847675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5792 %
Double Excitation Contribution : 4.4208 %
||T1||/||T2|| : 4.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087486 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085282 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.078451 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044583 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051623 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0309 %
Double Excitation Contribution : 4.9691 %
||T1||/||T2|| : 4.3732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.959177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059823 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117333 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.075022 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057611 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075022 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8021 %
Double Excitation Contribution : 65.1979 %
||T1||/||T2|| : 0.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | -0.537748 |
| 2 2 | 1 1 | 136 | | 0.147364 |
| 3 3 | 1 1 | 151 | | -0.147364 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.356759 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.424419 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.356759 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.424419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.117987
Printed all double excitations greater than 0.161490
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.2989390997 8.1345466985
2 0.3499600588 9.5228976184
3 0.5672889840 15.4367185007
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.101927211844341
@@ 1 2 -124.050906252777438
@@ 1 3 -123.833577327624681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0988 %
Double Excitation Contribution (+/-): 0.1304 % / 0.7708 %
||T1||/||T2|| : 10.4862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963954 |
| 1 1 | 4 5 | 112 | | 0.212857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039107 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.037483 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024230 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3771 %
Double Excitation Contribution (+/-): 0.0461 % / 0.5767 %
||T1||/||T2|| : 12.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036959 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.024775 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018966 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021168 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021792 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6546 %
Double Excitation Contribution (+/-): 0.4777 % / 0.8677 %
||T1||/||T2|| : 8.5632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.410372 |
| 2 2 | 1 1 | 136 | | -0.549944 |
| 2 2 | 2 1 | 137 | | 0.288634 |
| 3 3 | 1 1 | 151 | | -0.549944 |
| 3 3 | 2 1 | 152 | | 0.288634 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.027232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023198
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2677565922 7.2860275051
2 0.4283927213 11.6571589319
3 0.6508420945 17.7103142925
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.133109719387562
@@ 2 2 -123.972473590290832
@@ 2 3 -123.750024217122288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8818 %
Double Excitation Contribution : 5.1182 %
||T1||/||T2|| : 4.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.947182 |
| 2 1 | 2 5 | 62 | | -0.206438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088806 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073357 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.054856 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.095380 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1067 %
Double Excitation Contribution : 6.8933 %
||T1||/||T2|| : 3.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.194635 |
| 2 1 | 2 5 | 62 | | 0.933481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.075982 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.178523 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.062465 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.063645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.192984
Printed all double excitations greater than 0.052510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1913 %
Double Excitation Contribution : 75.8087 %
||T1||/||T2|| : 0.5649
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 | 76 | | 0.388468 |
| 2 1 | 3 5 | 63 | | 0.278134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.626410 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.098369
Printed all double excitations greater than 0.174136
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1714122963 4.6643658536
2 0.4003131282 10.8930743361
3 0.6466620035 17.5965682305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.229454015260970
@@ 2 2 -124.000553183375700
@@ 2 3 -123.754204308115106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.0626 % / 0.4534 %
||T1||/||T2|| : 13.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.879355 |
| 2 1 | 2 5 | 62 | | -0.466152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024320 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025707 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.0871 % / 0.8756 %
||T1||/||T2|| : 10.1429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.458448 |
| 2 1 | 2 5 | 62 | | 0.876278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023412 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040977 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037972 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.032877 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022307 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8682 %
Double Excitation Contribution (+/-): 0.3945 % / 43.7372 %
||T1||/||T2|| : 1.1251
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 | 76 | | -0.727581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.499960 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.376833 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.148127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.149490
Printed all double excitations greater than 0.132863
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2677565922 7.2860275051
2 0.4283927213 11.6571589319
3 0.6508420945 17.7103142925
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.133109719387562
@@ 3 2 -123.972473590290846
@@ 3 3 -123.750024217122288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8818 %
Double Excitation Contribution : 5.1182 %
||T1||/||T2|| : 4.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.947182 |
| 3 1 | 2 5 | 62 | | -0.206438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088806 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073357 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.054856 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.095380 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1067 %
Double Excitation Contribution : 6.8933 %
||T1||/||T2|| : 3.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.194635 |
| 3 1 | 2 5 | 62 | | 0.933481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.075982 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.178523 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.062465 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.063645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.192984
Printed all double excitations greater than 0.052510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1913 %
Double Excitation Contribution : 75.8087 %
||T1||/||T2|| : 0.5649
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 | 82 | | 0.388468 |
| 3 1 | 3 5 | 63 | | 0.278134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.626410 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.098369
Printed all double excitations greater than 0.174136
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1714122963 4.6643658536
2 0.4003131282 10.8930743361
3 0.6466620035 17.5965682305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.229454015260984
@@ 3 2 -124.000553183375715
@@ 3 3 -123.754204308115106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.0626 % / 0.4534 %
||T1||/||T2|| : 13.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.879355 |
| 3 1 | 2 5 | 62 | | -0.466152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024320 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025707 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.0871 % / 0.8756 %
||T1||/||T2|| : 10.1429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.458448 |
| 3 1 | 2 5 | 62 | | 0.876278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023412 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024229 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040977 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037972 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.032877 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8682 %
Double Excitation Contribution (+/-): 0.3945 % / 43.7372 %
||T1||/||T2|| : 1.1251
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 | 82 | | -0.727581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.499960 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.376833 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.148127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.149490
Printed all double excitations greater than 0.132863
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.5019494706 13.6587398984
2 0.6097061514 16.5909483396
3 0.6139040304 16.7051784395
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.898916840989770
@@ 4 2 -123.791160160234895
@@ 4 3 -123.786962281178731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4263 %
Double Excitation Contribution : 72.5737 %
||T1||/||T2|| : 0.6147
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 | 46 | | -0.130818 |
| 3 2 | 1 1 | 31 | | -0.130818 |
| 4 1 | 1 5 | 25 | | -0.477375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.633376 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.376778 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.376778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.104740
Printed all double excitations greater than 0.170380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0092 %
Double Excitation Contribution : 5.9908 %
||T1||/||T2|| : 3.9613
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 | 46 | | 0.616182 |
| 2 3 | 2 1 | 47 | | -0.284741 |
| 3 2 | 1 1 | 31 | | -0.616182 |
| 3 2 | 2 1 | 32 | | 0.284741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.062460 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.062460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4274 %
Double Excitation Contribution : 5.5726 %
||T1||/||T2|| : 4.1164
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 | 46 | | -0.569632 |
| 2 3 | 2 1 | 47 | | 0.256626 |
| 3 2 | 1 1 | 31 | | -0.569632 |
| 3 2 | 2 1 | 32 | | 0.256626 |
| 4 1 | 1 5 | 25 | | 0.387636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.047564 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.047564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194348
Printed all double excitations greater than 0.047213
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.5107561346 13.8983814173
2 0.5775569833 15.7161249749
3 0.6048153182 16.4578619992
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.890110176947459
@@ 4 2 -123.823309328317663
@@ 4 3 -123.796050993400570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9670 %
Double Excitation Contribution (+/-): 0.4950 % / 75.5380 %
||T1||/||T2|| : 0.5614
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 | 46 | | -0.311142 |
| 2 3 | 2 1 | 47 | | 0.146685 |
| 3 2 | 1 1 | 31 | | 0.311142 |
| 3 2 | 2 1 | 32 | | -0.146685 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.647012 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.383214 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.383214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.097912
Printed all double excitations greater than 0.174394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8979 %
Double Excitation Contribution (+/-): 0.2314 % / 0.8707 %
||T1||/||T2|| : 9.4730
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 | 46 | | -0.421069 |
| 2 3 | 2 1 | 47 | | 0.213261 |
| 3 2 | 1 1 | 31 | | -0.421069 |
| 3 2 | 2 1 | 32 | | 0.213261 |
| 4 1 | 1 5 | 25 | | 0.726920 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.025437 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.025846 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.025873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1354 %
Double Excitation Contribution (+/-): 0.2045 % / 1.6601 %
||T1||/||T2|| : 7.2546
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 | 46 | | 0.464466 |
| 2 3 | 2 1 | 47 | | -0.217270 |
| 3 2 | 1 1 | 31 | | 0.464466 |
| 3 2 | 2 1 | 32 | | -0.217270 |
| 4 1 | 1 5 | 25 | | 0.663114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.048595 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048595 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.028175 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.027552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4008663115872366
Iter. 1: Coupled cluster CC3 energy : -124.4107006776726934
Iter. 2: Coupled cluster CC3 energy : -124.4106036677654856
Iter. 3: Coupled cluster CC3 energy : -124.4109909868434585
Iter. 4: Coupled cluster CC3 energy : -124.4110667509580281
Iter. 5: Coupled cluster CC3 energy : -124.4110542415264007
Iter. 6: Coupled cluster CC3 energy : -124.4110548349348164
Iter. 7: Coupled cluster CC3 energy : -124.4110551495312222
Iter. 8: Coupled cluster CC3 energy : -124.4110550368667987
Iter. 9: Coupled cluster CC3 energy : -124.4110550527656187
Iter. 10: Coupled cluster CC3 energy : -124.4110550489352249
CC3 energy converged to within 0.10D-07 is -124.411055048935
Final 2-norm of the CC vector function: 2.07113876D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.4008663116
Total CC3 energy: -124.4110550489
+--------------------------------------------+
! 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: 27462
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= 0.501947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245308680 8.8309341362
2 0.3956488183 10.7661520059
3 0.4713104672 12.8250102057
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.086524180970557
@@ 1 2 -124.015406230676348
@@ 1 3 -123.939744581716965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7741 %
Double Excitation Contribution : 5.2259 %
||T1||/||T2|| : 4.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097499 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089096 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.081040 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048049 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060968 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1598 %
Double Excitation Contribution : 5.8402 %
||T1||/||T2|| : 4.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.955910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062181 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120807 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.089142 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.062277 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.089142 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.062277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194072
Printed all double excitations greater than 0.048333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7250 %
Double Excitation Contribution : 75.2750 %
||T1||/||T2|| : 0.5731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | -0.452268 |
| 2 2 | 1 1 | 136 | | 0.123939 |
| 3 3 | 1 1 | 151 | | -0.123939 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.388748 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.454249 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.388748 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.454249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.099448
Printed all double excitations greater than 0.173522
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= 0.471310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324613 8.833175
2 0.395689 10.767244
3 0.471598 12.832834
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= 0.471598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324613 8.833159
2 0.395689 10.767236
3 0.471596 12.832773
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.939459295816391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7825 %
Double Excitation Contribution : 5.2175 %
||T1||/||T2|| : 4.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097368 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089044 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.081037 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048009 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060888 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1648 %
Double Excitation Contribution : 5.8352 %
||T1||/||T2|| : 4.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.955917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062159 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120766 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.089092 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.062262 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.089092 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.062262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7888 %
Double Excitation Contribution : 75.2112 %
||T1||/||T2|| : 0.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | -0.452905 |
| 2 2 | 1 1 | 136 | | 0.124031 |
| 3 3 | 1 1 | 151 | | -0.124031 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.388462 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.454147 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.388462 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.454147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.099577
Printed all double excitations greater than 0.173449
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= 0.395689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324806 8.838408
2 0.395785 10.769870
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.015269591739226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8064 %
Double Excitation Contribution : 5.1936 %
||T1||/||T2|| : 4.2725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097047 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.088912 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.080966 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047922 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060625 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1877 %
Double Excitation Contribution : 5.8123 %
||T1||/||T2|| : 4.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.955993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062079 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120668 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.088780 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.062153 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.088780 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.062153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048217
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324977 8.843085
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324977 8.843076
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.086077968117593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8264 %
Double Excitation Contribution : 5.1736 %
||T1||/||T2|| : 4.2812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.959486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096777 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.088801 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.080927 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047844 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060408 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194758
Printed all double excitations greater than 0.045491
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.567289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2950181074 8.0278510695
2 0.3493037604 9.5050388309
3 0.5661705605 15.4062846494
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.116036941531434
@@ 1 2 -124.061751288511999
@@ 1 3 -123.844884488461645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.1628 % / 0.9174 %
||T1||/||T2|| : 9.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.964616 |
| 1 1 | 4 5 | 112 | | 0.209246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041599 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039183 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028656 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.0568 % / 0.6621 %
||T1||/||T2|| : 11.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.980664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039207 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.025224 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019841 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021204 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024156 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1898 %
Double Excitation Contribution (+/-): 0.6814 % / 1.1288 %
||T1||/||T2|| : 7.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.436352 |
| 2 2 | 1 1 | 136 | | -0.540528 |
| 2 2 | 2 1 | 137 | | 0.284612 |
| 3 3 | 1 1 | 151 | | -0.540528 |
| 3 3 | 2 1 | 152 | | 0.284612 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027496 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027496 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.035726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026908
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295020 8.027903
2 0.349304 9.505054
3 0.566169 15.406233
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 -123.844886386942051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.1628 % / 0.9174 %
||T1||/||T2|| : 9.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.964616 |
| 1 1 | 4 5 | 112 | | 0.209246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041599 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039183 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028656 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.0568 % / 0.6621 %
||T1||/||T2|| : 11.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.980663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039207 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.025224 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019841 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021204 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024156 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1898 %
Double Excitation Contribution (+/-): 0.6814 % / 1.1288 %
||T1||/||T2|| : 7.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.436352 |
| 2 2 | 1 1 | 136 | | -0.540528 |
| 2 2 | 2 1 | 137 | | 0.284612 |
| 3 3 | 1 1 | 151 | | -0.540528 |
| 3 3 | 2 1 | 152 | | 0.284612 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027496 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027496 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.035726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026908
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295541 8.042092
2 0.349487 9.510021
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295541 8.042085
2 0.349487 9.510018
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.061568293165521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9330 %
Double Excitation Contribution (+/-): 0.1605 % / 0.9065 %
||T1||/||T2|| : 9.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.964553 |
| 1 1 | 4 5 | 112 | | 0.209543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041367 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039082 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028333 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2875 %
Double Excitation Contribution (+/-): 0.0560 % / 0.6565 %
||T1||/||T2|| : 11.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.980531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039035 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.025200 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019779 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021196 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024029 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016882
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295657 8.045233
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295657 8.045229
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 -124.115398331550850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9355 %
Double Excitation Contribution (+/-): 0.1601 % / 0.9044 %
||T1||/||T2|| : 9.6407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.964560 |
| 1 1 | 4 5 | 112 | | 0.209565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041322 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039049 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028279 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020635
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.650842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2651229127 7.2143614403
2 0.4257846220 11.5861889392
3 0.6120191266 16.6538875987
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.145932136235388
@@ 2 2 -123.985270426962600
@@ 2 3 -123.799035922299808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1756 %
Double Excitation Contribution : 5.8244 %
||T1||/||T2|| : 4.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.944721 |
| 2 1 | 2 5 | 62 | | -0.200988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099351 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076519 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056777 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099625 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7889 %
Double Excitation Contribution : 8.2111 %
||T1||/||T2|| : 3.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.927953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087681 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196756 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072987 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1706 %
Double Excitation Contribution : 88.8294 %
||T1||/||T2|| : 0.3546
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 | 76 | | 0.222723 |
| 2 1 | 1 5 | 61 | | 0.074664 |
| 2 1 | 3 5 | 63 | | 0.230124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.696576 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.066845
Printed all double excitations greater than 0.188499
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= 0.612019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265205 7.216605
2 0.425859 11.588214
3 0.612600 16.669703
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= 0.612600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265204 7.216575
2 0.425858 11.588187
3 0.612592 16.669472
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.798463189050238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1850 %
Double Excitation Contribution : 5.8150 %
||T1||/||T2|| : 4.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.944758 |
| 2 1 | 2 5 | 62 | | -0.201040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099187 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076466 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056747 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099577 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194098
Printed all double excitations greater than 0.048229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8056 %
Double Excitation Contribution : 8.1944 %
||T1||/||T2|| : 3.3472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.928031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087443 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196549 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072939 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191630
Printed all double excitations greater than 0.057252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2577 %
Double Excitation Contribution : 88.7423 %
||T1||/||T2|| : 0.3562
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 | 76 | | 0.223812 |
| 2 1 | 1 5 | 61 | | 0.074728 |
| 2 1 | 3 5 | 63 | | 0.230861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.695823 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.067105
Printed all double excitations greater than 0.188406
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= 0.425858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265569 7.226500
2 0.426185 11.597093
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= 0.426185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265568 7.226485
2 0.426185 11.597080
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.984870183903254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2292 %
Double Excitation Contribution : 5.7708 %
||T1||/||T2|| : 4.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.944944 |
| 2 1 | 2 5 | 62 | | -0.201274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098487 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076312 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056622 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099394 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194143
Printed all double excitations greater than 0.048045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8915 %
Double Excitation Contribution : 8.1085 %
||T1||/||T2|| : 3.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.928436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086439 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.195411 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072411 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056951
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265846 7.234047
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265846 7.234036
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.145209125302301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2620 %
Double Excitation Contribution : 5.7380 %
||T1||/||T2|| : 4.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.945097 |
| 2 1 | 2 5 | 62 | | -0.201377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097965 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076204 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056530 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099250 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194177
Printed all double excitations greater than 0.047908
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.646662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1709585256 4.6520181252
2 0.3982940396 10.8381321402
3 0.6081406326 16.5483484061
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.240096523294000
@@ 2 2 -124.012761009332507
@@ 2 3 -123.802914416381469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3986 %
Double Excitation Contribution (+/-): 0.0733 % / 0.5281 %
||T1||/||T2|| : 12.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881446 |
| 2 1 | 2 5 | 62 | | -0.461422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027405 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026772 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8789 %
Double Excitation Contribution (+/-): 0.1093 % / 1.0117 %
||T1||/||T2|| : 9.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.453918 |
| 2 1 | 2 5 | 62 | | 0.877783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024235 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045077 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039194 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034172 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022434 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.029324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9507 %
Double Excitation Contribution (+/-): 0.5407 % / 76.5085 %
||T1||/||T2|| : 0.5458
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 | 76 | | -0.459984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.679818 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.484008 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.095814
Printed all double excitations greater than 0.175555
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= 0.608141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171009 4.653405
2 0.398356 10.839814
3 0.608727 16.564317
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= 0.608727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171009 4.653389
2 0.398355 10.839799
3 0.608720 16.564126
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.802334607017428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3995 %
Double Excitation Contribution (+/-): 0.0732 % / 0.5273 %
||T1||/||T2|| : 12.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881421 |
| 2 1 | 2 5 | 62 | | -0.461478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027366 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026762 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8809 %
Double Excitation Contribution (+/-): 0.1090 % / 1.0101 %
||T1||/||T2|| : 9.3998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.453967 |
| 2 1 | 2 5 | 62 | | 0.877769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024218 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045031 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039176 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034162 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022432 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.029275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1851 %
Double Excitation Contribution (+/-): 0.5380 % / 76.2769 %
||T1||/||T2|| : 0.5494
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 | 76 | | -0.462361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.678411 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.483691 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.096302
Printed all double excitations greater than 0.175288
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= 0.398355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171264 4.660344
2 0.398676 10.848514
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= 0.398676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171264 4.660337
2 0.398675 10.848507
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.012379734380588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4047 %
Double Excitation Contribution (+/-): 0.0726 % / 0.5227 %
||T1||/||T2|| : 12.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881287 |
| 2 1 | 2 5 | 62 | | -0.461781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027174 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026677 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8922 %
Double Excitation Contribution (+/-): 0.1074 % / 1.0004 %
||T1||/||T2|| : 9.4482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.454263 |
| 2 1 | 2 5 | 62 | | 0.877679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024101 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044803 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039096 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034107 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022392 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.028923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021050
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171505 4.666884
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171505 4.666880
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 -124.239550364316671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4095 %
Double Excitation Contribution (+/-): 0.0721 % / 0.5184 %
||T1||/||T2|| : 12.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881210 |
| 2 1 | 2 5 | 62 | | -0.461974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026999 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026604 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015368
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.650842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2651229127 7.2143614403
2 0.4257846220 11.5861889392
3 0.6120191266 16.6538875987
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.145932136235388
@@ 3 2 -123.985270426962614
@@ 3 3 -123.799035922299808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1756 %
Double Excitation Contribution : 5.8244 %
||T1||/||T2|| : 4.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.944721 |
| 3 1 | 2 5 | 62 | | -0.200988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099351 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076519 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056777 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099625 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7889 %
Double Excitation Contribution : 8.2111 %
||T1||/||T2|| : 3.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.927953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087681 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196756 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072987 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1706 %
Double Excitation Contribution : 88.8294 %
||T1||/||T2|| : 0.3546
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 | 82 | | 0.222723 |
| 3 1 | 1 5 | 61 | | 0.074664 |
| 3 1 | 3 5 | 63 | | 0.230124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.696576 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.066845
Printed all double excitations greater than 0.188499
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= 0.612019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265205 7.216605
2 0.425859 11.588214
3 0.612600 16.669703
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= 0.612600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265204 7.216575
2 0.425858 11.588187
3 0.612592 16.669472
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.798463189050253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1850 %
Double Excitation Contribution : 5.8150 %
||T1||/||T2|| : 4.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.944758 |
| 3 1 | 2 5 | 62 | | -0.201040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099187 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076466 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056747 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099577 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194098
Printed all double excitations greater than 0.048229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8056 %
Double Excitation Contribution : 8.1944 %
||T1||/||T2|| : 3.3472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.928031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087443 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196549 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072939 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191630
Printed all double excitations greater than 0.057252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2577 %
Double Excitation Contribution : 88.7423 %
||T1||/||T2|| : 0.3562
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 | 82 | | 0.223812 |
| 3 1 | 1 5 | 61 | | 0.074728 |
| 3 1 | 3 5 | 63 | | 0.230861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.695823 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.067105
Printed all double excitations greater than 0.188406
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= 0.425858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265569 7.226500
2 0.426185 11.597093
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= 0.426185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265568 7.226485
2 0.426185 11.597080
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.984870183903254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2292 %
Double Excitation Contribution : 5.7708 %
||T1||/||T2|| : 4.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.944944 |
| 3 1 | 2 5 | 62 | | -0.201274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098487 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076312 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056622 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099394 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194143
Printed all double excitations greater than 0.048045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8915 %
Double Excitation Contribution : 8.1085 %
||T1||/||T2|| : 3.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.928436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086439 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.195411 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072411 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056951
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265846 7.234047
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265846 7.234036
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.145209125302301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2620 %
Double Excitation Contribution : 5.7380 %
||T1||/||T2|| : 4.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.945097 |
| 3 1 | 2 5 | 62 | | -0.201377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097965 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076204 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056530 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099250 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194177
Printed all double excitations greater than 0.047908
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.646662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1709585256 4.6520181252
2 0.3982940396 10.8381321402
3 0.6081406326 16.5483484061
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.240096523294000
@@ 3 2 -124.012761009332507
@@ 3 3 -123.802914416381469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3986 %
Double Excitation Contribution (+/-): 0.0733 % / 0.5281 %
||T1||/||T2|| : 12.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881446 |
| 3 1 | 2 5 | 62 | | -0.461422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027405 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026772 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8789 %
Double Excitation Contribution (+/-): 0.1093 % / 1.0117 %
||T1||/||T2|| : 9.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.453918 |
| 3 1 | 2 5 | 62 | | 0.877783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024235 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029324 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045077 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039194 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034172 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9507 %
Double Excitation Contribution (+/-): 0.5407 % / 76.5085 %
||T1||/||T2|| : 0.5458
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 | 82 | | -0.459984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.679818 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.484008 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.095814
Printed all double excitations greater than 0.175555
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= 0.608141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171009 4.653405
2 0.398356 10.839814
3 0.608727 16.564317
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= 0.608727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171009 4.653389
2 0.398355 10.839799
3 0.608720 16.564126
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.802334607017428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3995 %
Double Excitation Contribution (+/-): 0.0732 % / 0.5273 %
||T1||/||T2|| : 12.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881421 |
| 3 1 | 2 5 | 62 | | -0.461478 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027366 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026762 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8809 %
Double Excitation Contribution (+/-): 0.1090 % / 1.0101 %
||T1||/||T2|| : 9.3998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.453967 |
| 3 1 | 2 5 | 62 | | 0.877769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024218 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029275 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045031 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039176 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034162 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1851 %
Double Excitation Contribution (+/-): 0.5380 % / 76.2769 %
||T1||/||T2|| : 0.5494
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 | 82 | | -0.462361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.678411 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.483691 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.096302
Printed all double excitations greater than 0.175288
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= 0.398355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171264 4.660344
2 0.398676 10.848514
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= 0.398676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171264 4.660337
2 0.398675 10.848507
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.012379734380588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4047 %
Double Excitation Contribution (+/-): 0.0726 % / 0.5227 %
||T1||/||T2|| : 12.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881287 |
| 3 1 | 2 5 | 62 | | -0.461781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027174 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026677 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8922 %
Double Excitation Contribution (+/-): 0.1074 % / 1.0004 %
||T1||/||T2|| : 9.4482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.454263 |
| 3 1 | 2 5 | 62 | | 0.877679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024101 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.028923 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044803 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039096 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034107 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021050
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171505 4.666884
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171505 4.666880
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 -124.239550364316671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4095 %
Double Excitation Contribution (+/-): 0.0721 % / 0.5184 %
||T1||/||T2|| : 12.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881210 |
| 3 1 | 2 5 | 62 | | -0.461974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026999 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026604 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.613904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4702110144 12.7950925729
2 0.6060185043 16.4906023599
3 0.6111169442 16.6293379647
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.940844034523508
@@ 4 2 -123.805036544595765
@@ 4 3 -123.799938104777169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5281 %
Double Excitation Contribution : 81.4719 %
||T1||/||T2|| : 0.4769
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 | 46 | | -0.107571 |
| 3 2 | 1 1 | 31 | | -0.107571 |
| 4 1 | 1 5 | 25 | | -0.391291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.678580 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395730 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.086089
Printed all double excitations greater than 0.180524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4783 %
Double Excitation Contribution : 8.5217 %
||T1||/||T2|| : 3.2764
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 | 46 | | 0.607229 |
| 2 3 | 2 1 | 47 | | -0.282307 |
| 3 2 | 1 1 | 31 | | -0.607229 |
| 3 2 | 2 1 | 32 | | 0.282307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.081696 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.081696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191289
Printed all double excitations greater than 0.058384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6288 %
Double Excitation Contribution : 7.3712 %
||T1||/||T2|| : 3.5449
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 | 46 | | -0.573832 |
| 2 3 | 2 1 | 47 | | 0.262349 |
| 3 2 | 1 1 | 31 | | -0.573832 |
| 3 2 | 2 1 | 32 | | 0.262349 |
| 4 1 | 1 5 | 25 | | 0.341216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058314 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.058314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054300
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= 0.611117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470239 12.795864
2 0.606021 16.490668
3 0.611118 16.629368
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.799937005482207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5281 %
Double Excitation Contribution : 81.4719 %
||T1||/||T2|| : 0.4769
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 | 46 | | -0.107566 |
| 3 2 | 1 1 | 31 | | -0.107566 |
| 4 1 | 1 5 | 25 | | -0.391294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.678580 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395730 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.086089
Printed all double excitations greater than 0.180524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4783 %
Double Excitation Contribution : 8.5217 %
||T1||/||T2|| : 3.2764
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 | 46 | | 0.607229 |
| 2 3 | 2 1 | 47 | | -0.282307 |
| 3 2 | 1 1 | 31 | | -0.607229 |
| 3 2 | 2 1 | 32 | | 0.282307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.081696 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.081696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191289
Printed all double excitations greater than 0.058384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6288 %
Double Excitation Contribution : 7.3712 %
||T1||/||T2|| : 3.5449
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 | 46 | | -0.573831 |
| 2 3 | 2 1 | 47 | | 0.262349 |
| 3 2 | 1 1 | 31 | | -0.573831 |
| 3 2 | 2 1 | 32 | | 0.262349 |
| 4 1 | 1 5 | 25 | | 0.341220 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058314 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.058314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054300
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= 0.606021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470292 12.797290
2 0.606033 16.490993
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.805022196250249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5357 %
Double Excitation Contribution : 81.4643 %
||T1||/||T2|| : 0.4770
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 | 46 | | -0.107589 |
| 3 2 | 1 1 | 31 | | -0.107589 |
| 4 1 | 1 5 | 25 | | -0.391375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.678525 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395733 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.086106
Printed all double excitations greater than 0.180515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4839 %
Double Excitation Contribution : 8.5161 %
||T1||/||T2|| : 3.2776
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 | 46 | | 0.607254 |
| 2 3 | 2 1 | 47 | | -0.282305 |
| 3 2 | 1 1 | 31 | | -0.607254 |
| 3 2 | 2 1 | 32 | | 0.282305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.081685 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.081685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191294
Printed all double excitations greater than 0.058365
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471606 12.833053
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471594 12.832725
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.939461070261473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8105 %
Double Excitation Contribution : 81.1895 %
||T1||/||T2|| : 0.4813
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 | 46 | | -0.108031 |
| 3 2 | 1 1 | 31 | | -0.108031 |
| 4 1 | 1 5 | 25 | | -0.394540 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.676690 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395542 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.086742
Printed all double excitations greater than 0.180210
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.604815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4712376634 12.8230291142
2 0.5756423979 15.6640264578
3 0.6024420476 16.3932820222
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.939817385491494
@@ 4 2 -123.835412650999402
@@ 4 3 -123.808613001307194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4147 %
Double Excitation Contribution (+/-): 0.6721 % / 85.9132 %
||T1||/||T2|| : 0.3936
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 | 46 | | -0.232562 |
| 2 3 | 2 1 | 47 | | 0.109998 |
| 3 2 | 1 1 | 31 | | 0.232562 |
| 3 2 | 2 1 | 32 | | -0.109998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.692817 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406322 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.073252
Printed all double excitations greater than 0.186102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5560 %
Double Excitation Contribution (+/-): 0.3143 % / 1.1297 %
||T1||/||T2|| : 8.2614
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 | 46 | | -0.415410 |
| 2 3 | 2 1 | 47 | | 0.212100 |
| 3 2 | 1 1 | 31 | | -0.415410 |
| 3 2 | 2 1 | 32 | | 0.212100 |
| 4 1 | 1 5 | 25 | | 0.732003 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.027554 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.026879 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.026701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3242 %
Double Excitation Contribution (+/-): 0.2683 % / 2.4075 %
||T1||/||T2|| : 6.0309
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 | 46 | | 0.455985 |
| 2 3 | 2 1 | 47 | | -0.211622 |
| 3 2 | 1 1 | 31 | | 0.455985 |
| 3 2 | 2 1 | 32 | | -0.211622 |
| 4 1 | 1 5 | 25 | | 0.672835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.065278 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.065278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032716
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471267 12.823816
2 0.575641 15.663995
3 0.602440 16.393215
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 -123.808615462176903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4159 %
Double Excitation Contribution (+/-): 0.6719 % / 85.9122 %
||T1||/||T2|| : 0.3936
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 | 46 | | -0.232572 |
| 2 3 | 2 1 | 47 | | 0.110005 |
| 3 2 | 1 1 | 31 | | 0.232572 |
| 3 2 | 2 1 | 32 | | -0.110005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.692805 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406328 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.073255
Printed all double excitations greater than 0.186101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5558 %
Double Excitation Contribution (+/-): 0.3144 % / 1.1298 %
||T1||/||T2|| : 8.2610
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 | 46 | | -0.415482 |
| 2 3 | 2 1 | 47 | | 0.212133 |
| 3 2 | 1 1 | 31 | | -0.415482 |
| 3 2 | 2 1 | 32 | | 0.212133 |
| 4 1 | 1 5 | 25 | | 0.731899 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.027549 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.026874 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.026697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3243 %
Double Excitation Contribution (+/-): 0.2683 % / 2.4074 %
||T1||/||T2|| : 6.0310
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 | 46 | | 0.455934 |
| 2 3 | 2 1 | 47 | | -0.211596 |
| 3 2 | 1 1 | 31 | | 0.455934 |
| 3 2 | 2 1 | 32 | | -0.211596 |
| 4 1 | 1 5 | 25 | | 0.672923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.065279 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.065279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032715
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= 0.575641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471583 12.832429
2 0.575676 15.664948
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.835378766639849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4495 %
Double Excitation Contribution (+/-): 0.6698 % / 85.8807 %
||T1||/||T2|| : 0.3942
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 | 46 | | -0.232855 |
| 2 3 | 2 1 | 47 | | 0.110167 |
| 3 2 | 1 1 | 31 | | 0.232855 |
| 3 2 | 2 1 | 32 | | -0.110167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.692540 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406369 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.073347
Printed all double excitations greater than 0.186065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5586 %
Double Excitation Contribution (+/-): 0.3137 % / 1.1277 %
||T1||/||T2|| : 8.2690
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 | 46 | | -0.415542 |
| 2 3 | 2 1 | 47 | | 0.212154 |
| 3 2 | 1 1 | 31 | | -0.415542 |
| 3 2 | 2 1 | 32 | | 0.212154 |
| 4 1 | 1 5 | 25 | | 0.731841 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.027537 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.026868 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.026692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024012
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472772 12.864793
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472761 12.864481
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.938294039068211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6202 %
Double Excitation Contribution (+/-): 0.6628 % / 85.7170 %
||T1||/||T2|| : 0.3971
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 | 46 | | -0.234290 |
| 2 3 | 2 1 | 47 | | 0.110958 |
| 3 2 | 1 1 | 31 | | 0.234290 |
| 3 2 | 2 1 | 32 | | -0.110958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.691449 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406332 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.073811
Printed all double excitations greater than 0.185881
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0432318828
Total MP2 energy: -124.3883383245
Total CC2 energy: -124.3914349867
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3283004 | 8.93351 | 72053.604 | 97.34 |
| ^1A1 | 2 | 0.4023105 | 10.94742 | 88296.940 | 97.91 |
| ^1A1 | 3 | 0.6076252 | 16.53432 | 133358.310 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2960749 | 8.05661 | 64980.936 | 99.46 |
| ^3A1 | 2 | 0.3459085 | 9.41265 | 75918.139 | 99.69 |
| ^3A1 | 3 | 0.5676053 | 15.44533 | 124574.958 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2691234 | 7.32322 | 59065.752 | 97.10 |
| ^1B1 | 2 | 0.4317421 | 11.74830 | 94756.446 | 97.19 |
| ^1B1 | 3 | 0.6792663 | 18.48378 | 149081.718 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1674098 | 4.55545 | 36742.210 | 99.70 |
| ^3B1 | 2 | 0.3992084 | 10.86301 | 87616.114 | 99.52 |
| ^3B1 | 3 | 0.6604763 | 17.97248 | 144957.797 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2691234 | 7.32322 | 59065.752 | 97.10 |
| ^1B2 | 2 | 0.4317421 | 11.74830 | 94756.446 | 97.19 |
| ^1B2 | 3 | 0.6792663 | 18.48378 | 149081.718 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1674098 | 4.55545 | 36742.210 | 99.70 |
| ^3B2 | 2 | 0.3992084 | 10.86301 | 87616.114 | 99.52 |
| ^3B2 | 3 | 0.6604763 | 17.97248 | 144957.797 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6076251 | 16.53432 | 133358.287 | 93.89 |
| ^1A2 | 2 | 0.6089711 | 16.57095 | 133653.714 | 95.57 |
| ^1A2 | 3 | 0.6138893 | 16.70478 | 134733.119 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5762948 | 15.68178 | 126482.090 | 99.21 |
| ^3A2 | 2 | 0.6069850 | 16.51690 | 133217.803 | 99.02 |
| ^3A2 | 3 | 0.6079403 | 16.54290 | 133427.478 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0631346080
2 ^1A1 -123.9891245221
3 ^1A1 -123.7838098104
1 ^3A1 -124.0953600540
2 ^3A1 -124.0455264897
3 ^3A1 -123.8238297067
1 ^1B1 -124.1223116172
2 ^1B1 -123.9596928487
3 ^1B1 -123.7121686927
1 ^3B1 -124.2240251571
2 ^3B1 -123.9922265956
3 ^3B1 -123.7309586598
1 ^1B2 -124.1223116172
2 ^1B2 -123.9596928487
3 ^1B2 -123.7121686927
1 ^3B2 -124.2240251571
2 ^3B2 -123.9922265956
3 ^3B2 -123.7309586598
1 ^1A2 -123.7838099147
2 ^1A2 -123.7824638502
3 ^1A2 -123.7775457225
1 ^3A2 -123.8151401759
2 ^3A2 -123.7844500078
3 ^3A2 -123.7834946617
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.3914349867
Total CCSD energy: -124.4008663116
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3287453 | 8.94562 | 72151.260 | 95.58 |
| ^1A1 | 2 | 0.3979587 | 10.82901 | 87341.844 | 95.03 |
| ^1A1 | 3 | 0.5019475 | 13.65869 | 110164.734 | 34.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2989391 | 8.13455 | 65609.548 | 99.10 |
| ^3A1 | 2 | 0.3499601 | 9.52290 | 76807.354 | 99.38 |
| ^3A1 | 3 | 0.5672890 | 15.43672 | 124505.539 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2677566 | 7.28603 | 58765.779 | 94.88 |
| ^1B1 | 2 | 0.4283927 | 11.65716 | 94021.334 | 93.11 |
| ^1B1 | 3 | 0.6508421 | 17.71031 | 142843.327 | 24.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1714123 | 4.66437 | 37620.650 | 99.48 |
| ^3B1 | 2 | 0.4003131 | 10.89307 | 87858.575 | 99.04 |
| ^3B1 | 3 | 0.6466620 | 17.59657 | 141925.904 | 55.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2677566 | 7.28603 | 58765.779 | 94.88 |
| ^1B2 | 2 | 0.4283927 | 11.65716 | 94021.334 | 93.11 |
| ^1B2 | 3 | 0.6508421 | 17.71031 | 142843.327 | 24.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1714123 | 4.66437 | 37620.650 | 99.48 |
| ^3B2 | 2 | 0.4003131 | 10.89307 | 87858.575 | 99.04 |
| ^3B2 | 3 | 0.6466620 | 17.59657 | 141925.904 | 55.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5019495 | 13.65874 | 110165.174 | 27.43 |
| ^1A2 | 2 | 0.6097062 | 16.59095 | 133815.032 | 94.01 |
| ^1A2 | 3 | 0.6139040 | 16.70518 | 134736.360 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5107561 | 13.89838 | 112098.013 | 23.97 |
| ^3A2 | 2 | 0.5775570 | 15.71612 | 126759.105 | 98.90 |
| ^3A2 | 3 | 0.6048153 | 16.45786 | 132741.618 | 98.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0721209770
2 ^1A1 -124.0029075867
3 ^1A1 -123.8989188458
1 ^3A1 -124.1019272118
2 ^3A1 -124.0509062528
3 ^3A1 -123.8335773276
1 ^1B1 -124.1331097194
2 ^1B1 -123.9724735903
3 ^1B1 -123.7500242171
1 ^3B1 -124.2294540153
2 ^3B1 -124.0005531834
3 ^3B1 -123.7542043081
1 ^1B2 -124.1331097194
2 ^1B2 -123.9724735903
3 ^1B2 -123.7500242171
1 ^3B2 -124.2294540153
2 ^3B2 -124.0005531834
3 ^3B2 -123.7542043081
1 ^1A2 -123.8989168410
2 ^1A2 -123.7911601602
3 ^1A2 -123.7869622812
1 ^3A2 -123.8901101769
2 ^3A2 -123.8233093283
3 ^3A2 -123.7960509934
Total SCF energy: -124.0432318828
Total RSTAR energy: -124.4008663116
Total CC3 energy: -124.4110550489
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3249771 | 8.84308 | 71324.224 | 94.83 |
| ^1A1 | 2 | 0.3957855 | 10.76987 | 86864.867 | 94.19 |
| ^1A1 | 3 | 0.4715958 | 12.83277 | 103503.303 | 24.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2956567 | 8.04523 | 64889.148 | 98.94 |
| ^3A1 | 2 | 0.3494868 | 9.51002 | 76703.476 | 99.29 |
| ^3A1 | 3 | 0.5661687 | 15.40623 | 124259.657 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2658459 | 7.23404 | 58346.436 | 94.26 |
| ^1B1 | 2 | 0.4261849 | 11.59708 | 93536.765 | 91.89 |
| ^1B1 | 3 | 0.6125919 | 16.66947 | 134448.371 | 11.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1715047 | 4.66688 | 37640.927 | 99.41 |
| ^3B1 | 2 | 0.3986753 | 10.84851 | 87499.117 | 98.89 |
| ^3B1 | 3 | 0.6087204 | 16.56413 | 133598.693 | 23.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2658459 | 7.23404 | 58346.436 | 94.26 |
| ^1B2 | 2 | 0.4261849 | 11.59708 | 93536.765 | 91.89 |
| ^1B2 | 3 | 0.6125919 | 16.66947 | 134448.371 | 11.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1715047 | 4.66688 | 37640.927 | 99.41 |
| ^3B2 | 2 | 0.3986753 | 10.84851 | 87499.117 | 98.89 |
| ^3B2 | 3 | 0.6087204 | 16.56413 | 133598.693 | 23.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4715940 | 12.83272 | 103502.914 | 18.81 |
| ^1A2 | 2 | 0.6060329 | 16.49099 | 133008.836 | 91.48 |
| ^1A2 | 3 | 0.6111180 | 16.62937 | 134124.906 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4727610 | 12.86448 | 103759.047 | 13.62 |
| ^3A2 | 2 | 0.5756763 | 15.66495 | 126346.339 | 98.56 |
| ^3A2 | 3 | 0.6024396 | 16.39322 | 132220.205 | 97.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0860779681
2 ^1A1 -124.0152695917
3 ^1A1 -123.9394592958
1 ^3A1 -124.1153983316
2 ^3A1 -124.0615682932
3 ^3A1 -123.8448863869
1 ^1B1 -124.1452091253
2 ^1B1 -123.9848701839
3 ^1B1 -123.7984631891
1 ^3B1 -124.2395503643
2 ^3B1 -124.0123797344
3 ^3B1 -123.8023346070
1 ^1B2 -124.1452091253
2 ^1B2 -123.9848701839
3 ^1B2 -123.7984631891
1 ^3B2 -124.2395503643
2 ^3B2 -124.0123797344
3 ^3B2 -123.8023346070
1 ^1A2 -123.9394610703
2 ^1A2 -123.8050221963
3 ^1A2 -123.7999370055
1 ^3A2 -123.9382940391
2 ^3A2 -123.8353787666
3 ^3A2 -123.8086154622
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24517.773 2491.081
Date and time (Linux) : Wed Oct 9 16:23:01 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 48 minutes 39 seconds
Total wall time used in DALTON: 41 minutes 31 seconds
Date and time (Linux) : Wed Oct 9 16:23:01 2019
Host name : nazare063.cluster
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