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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-16.out
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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 16:15:48 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 0.58701211 Isotope 1
5 : 0.00000000 0.00000000 -1.01298789 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 -1.0129878896
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.996736 0.000000 1.000000 0.000000
IC 4.996736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 101141.83 MHz ( 3.373728 cm-1)
@ Nuclear repulsion energy : 28.125000000000 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 0.21816954 0.55453164 1.84971843
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 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.18 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
-26.389175 -7.773590 -1.796923 -0.765023 -0.345017
-0.115372
Huckel EWMO eigenvalues for symmetry : 2
-0.820799 -0.219101
Huckel EWMO eigenvalues for symmetry : 3
-0.820799 -0.219101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:15:48 2019
Host name : nazare066.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
-Implicit frozen core calculation
-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 -123.141224219 3.69D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.985264
@ MULPOP B 0.09; F -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.628753173 1.07D+00 -4.88D-01 5 1 1 0
Virial theorem: -V/T = 1.962385
@ MULPOP B -0.35; F 0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.663254269 2.62D-01 -3.45D-02 5 1 1 0
Virial theorem: -V/T = 1.976461
@ MULPOP B -0.46; F 0.46;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.667253504 7.63D-02 -4.00D-03 5 1 1 0
Virial theorem: -V/T = 1.973641
@ MULPOP B -0.43; F 0.43;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.667696801 1.54D-02 -4.43D-04 5 1 1 0
Virial theorem: -V/T = 1.974268
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 6 -123.667734284 2.72D-03 -3.75D-05 5 1 1 0
Virial theorem: -V/T = 1.974197
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 7 -123.667735614 4.55D-04 -1.33D-06 5 1 1 0
Virial theorem: -V/T = 1.974214
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 8 -123.667735640 5.52D-05 -2.58D-08 5 1 1 0
Virial theorem: -V/T = 1.974211
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 9 -123.667735640 6.35D-06 -3.63D-10 5 1 1 0
Virial theorem: -V/T = 1.974211
@ MULPOP B -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 10 -123.667735640 7.29D-07 -3.18D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.667735640418 7.29D-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 -26.45466469 -7.64270883 -1.93419458 -0.99877081 -0.35866681
0.15344829 0.24203950 0.54421183 0.54484046 0.76701175
0.93427705 0.95810852 1.59757561 1.73925244 1.96968805
2.05005787 2.37399799 2.43497934 2.92047273 3.36754900
3.65090218 4.71664324 5.07201141 6.51723898 7.45544780
2 B1 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222
1.22462909 1.92960141 2.08583152 2.40420006 2.56063971
3.39346399 5.51553184 7.24191586 7.69721158 9.03080593
10.45392776
3 B2 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222
1.22462909 1.92960141 2.08583152 2.40420006 2.56063971
3.39346399 5.51553184 7.24191586 7.69721158 9.03080593
10.45392776
4 A2 0.54484046 1.73925244 2.05005787 2.92047273 7.45544780
9.05582600
E(LUMO) : 0.14037137 au (symmetry 2)
- E(HOMO) : -0.35866681 au (symmetry 1)
------------------------------------------
gap : 0.49903818 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.380 0.076
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.667735640418
@ Nuclear repulsion: 28.125000000000
@ Electronic energy: -151.792735640418
@ Final gradient norm: 0.000000729044
Date and time (Linux) : Wed Oct 9 16:15:48 2019
Host name : nazare066.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 0.0015 0.9930 -0.0713 0.0382 0.0053 0.0210 0.1002
2 B :s 0.0055 0.0030 0.4538 -0.4541 0.6931 -0.0157 0.0636
3 B :s 0.0009 0.0148 -0.0188 0.0096 -0.0476 -0.7100 -0.6612
4 B :s -0.0029 -0.0044 -0.1655 0.1931 0.3214 2.8654 3.3968
5 B :pz 0.0009 0.0589 0.5674 -0.6513 -0.6526 0.2534 0.2645
6 B :pz 0.0030 -0.0399 -0.2235 0.2515 0.1554 -0.6042 0.8915
7 B :pz -0.0003 -0.0199 -0.2005 0.2394 0.1201 0.9915 -1.1287
8 B :dxx -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292
9 B :dyy -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292
10 B :dzz 0.0000 0.0062 0.0360 -0.0344 -0.0215 -0.0998 -0.0669
11 B :dxx 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608
12 B :dyy 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608
13 B :dzz 0.0007 0.0007 0.0066 -0.0125 -0.0307 -0.4036 -0.6632
14 B :fxxz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543
15 B :fyyz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543
16 B :fzzz -0.0002 0.0028 0.0157 -0.0171 -0.0078 0.0619 -0.0524
17 F :s 0.9941 -0.0075 -0.0201 0.0130 -0.0009 -0.0114 -0.0054
18 F :s -0.0175 0.0075 0.8991 0.2784 -0.1484 -0.2038 0.0689
19 F :s 0.0084 -0.0064 -0.0176 0.0186 0.0099 0.0622 -0.0356
20 F :s -0.0061 0.0096 -0.2897 0.3428 -0.0293 -0.5691 -0.1714
21 F :pz -0.0038 -0.0322 -0.2746 1.0224 0.0834 -0.1359 -0.0572
22 F :pz 0.0023 0.0318 0.1104 -0.1352 -0.0367 -0.0283 0.1005
23 F :pz 0.0027 0.0083 0.1207 -0.1776 -0.0408 -0.1114 0.3060
27 F :dxx 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246
28 F :dyy 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246
29 F :dzz 0.0027 -0.0046 0.0027 0.0028 0.0021 0.0788 -0.0522
32 F :fzzz -0.0000 -0.0026 -0.0099 0.0113 0.0035 -0.0029 -0.0024
Orbital 8 9 10 11 12 13 14
1 B :s 0.0960 0.0000 -0.0945 -0.0677 -0.3553 -0.1730 -0.0000
2 B :s 0.6351 -0.0000 -0.9173 -0.4443 -1.9691 -0.5650 0.0000
3 B :s -0.9200 -0.0000 2.1450 -0.6728 0.2280 2.4466 0.0000
4 B :s 1.3421 -0.0000 -3.6012 1.3588 -0.9956 -1.1998 0.0000
5 B :pz 0.2630 -0.0000 0.0935 -0.9225 1.3659 -1.4996 0.0000
6 B :pz -2.3302 -0.0000 3.3550 2.4603 -4.5567 5.7488 0.0000
7 B :pz 0.5767 0.0000 -0.1915 1.0007 0.3203 -0.0401 -0.0000
8 B :dxx -0.0467 -0.0225 0.2436 -0.1178 0.1168 -0.0761 0.2135
9 B :dyy -0.0467 0.0225 0.2436 -0.1178 0.1168 -0.0761 -0.2135
10 B :dzz -0.1099 -0.0000 0.3523 0.0521 0.0141 0.6527 -0.0000
11 B :dxx -0.7011 0.5082 0.9841 -0.3881 0.7799 0.6795 -0.1780
12 B :dyy -0.7011 -0.5082 0.9841 -0.3881 0.7799 0.6795 0.1780
13 B :dzz 0.0078 -0.0000 2.3333 0.8084 0.1634 0.5369 0.0000
14 B :fxxz 0.1606 0.0227 -0.1581 -0.1922 0.3349 -0.5071 0.3588
15 B :fyyz 0.1606 -0.0227 -0.1581 -0.1922 0.3349 -0.5071 -0.3588
16 B :fzzz 0.2094 0.0000 -0.0816 -0.0630 0.3109 -0.5092 -0.0000
17 F :s 0.0278 -0.0000 -0.0211 -0.1148 0.0858 0.0064 0.0000
18 F :s 0.2284 -0.0000 -0.2779 -0.1632 0.5505 0.3407 0.0000
19 F :s -0.0676 -0.0000 -0.0619 0.2558 0.4670 0.3061 0.0000
20 F :s 0.3991 0.0000 -3.7291 -2.3815 -0.9870 -4.3367 -0.0000
21 F :pz -0.1354 0.0000 -0.2087 0.1119 0.0990 -0.6206 -0.0000
22 F :pz -0.3691 -0.0000 0.2456 0.9567 -0.5140 0.9649 0.0000
23 F :pz -0.0740 -0.0000 0.0532 -2.6943 0.3550 1.1144 0.0000
24 F :dxx -0.0089 0.0057 -0.0055 0.0421 0.0333 0.0227 0.0137
25 F :dyy -0.0089 -0.0057 -0.0055 0.0421 0.0333 0.0227 -0.0137
26 F :dzz -0.0061 0.0000 -0.0069 0.0124 0.0449 0.0376 -0.0000
27 F :dxx -0.0841 0.0093 -0.0109 0.1764 0.3141 0.3411 0.1385
28 F :dyy -0.0841 -0.0093 -0.0109 0.1764 0.3141 0.3411 -0.1385
29 F :dzz 0.0669 -0.0000 -0.0834 0.2007 0.4954 -0.0675 0.0000
30 F :fxxz 0.0163 -0.0020 0.0011 -0.0540 0.0207 -0.0296 0.0095
31 F :fyyz 0.0163 0.0020 0.0011 -0.0540 0.0207 -0.0296 -0.0095
32 F :fzzz 0.0076 -0.0000 -0.0050 -0.0558 0.0082 -0.0243 0.0000
Orbital 15
1 B :s -0.2751
2 B :s -0.1655
3 B :s 4.4389
4 B :s -3.0046
5 B :pz -0.0413
6 B :pz 5.5549
8 B :dxx 0.6521
9 B :dyy 0.6521
10 B :dzz 0.7246
11 B :dxx 1.0500
12 B :dyy 1.0500
13 B :dzz 2.4798
14 B :fxxz -0.2207
15 B :fyyz -0.2207
16 B :fzzz 0.0710
17 F :s 0.0986
18 F :s 0.5213
19 F :s 0.5946
20 F :s -12.0068
21 F :pz 0.1971
22 F :pz 0.5354
23 F :pz 1.3404
24 F :dxx 0.0364
25 F :dyy 0.0364
26 F :dzz 0.0483
27 F :dxx 0.4328
28 F :dyy 0.4328
29 F :dzz 0.5967
32 F :fzzz -0.0149
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000
2 B :px 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000
3 B :px 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000
4 B :dxz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000
5 B :dxz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000
6 B :fxxx -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040
7 B :fxyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121
8 B :fxzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000
9 F :px -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000
10 F :px 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000
11 F :px 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000
12 F :dxz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000
13 F :dxz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000
14 F :fxxx -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007
15 F :fxyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022
16 F :fxzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000
Orbital 8 9 10 11
1 B :px -0.6965 0.0897 -0.1945 2.6807
2 B :px 0.1745 4.7602 2.8502 -0.4107
3 B :px 0.0072 -0.6105 -0.3437 -0.7152
4 B :dxz 0.5692 0.5585 -0.7830 1.3847
5 B :dxz -1.2432 0.4650 -0.1298 0.7071
6 B :fxxx -0.0111 -0.7937 -0.3626 -0.0305
7 B :fxyy -0.0111 -0.7937 -0.3626 -0.0305
8 B :fxzz -0.7154 -0.0400 -1.1528 0.5498
9 F :px -0.3751 0.2065 0.1760 -1.7807
10 F :px 0.5340 -1.2783 1.1403 1.7343
11 F :px 1.7465 -0.7982 0.1240 -1.7818
12 F :dxz -0.0081 -0.0346 0.0182 -0.0082
13 F :dxz -0.3730 0.0425 0.2111 1.4804
14 F :fxxx -0.0244 0.0634 -0.0370 -0.1697
15 F :fxyy -0.0244 0.0634 -0.0370 -0.1697
16 F :fxzz -0.0305 0.0412 -0.0183 -0.1998
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000
2 B :py 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000
3 B :py 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000
4 B :dyz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000
5 B :dyz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000
6 B :fxxy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121
7 B :fyyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040
8 B :fyzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000
9 F :py -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000
10 F :py 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000
11 F :py 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000
12 F :dyz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000
13 F :dyz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000
14 F :fxxy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022
15 F :fyyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007
16 F :fyzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000
Orbital 8 9 10 11
1 B :py -0.6965 0.0897 -0.1945 2.6807
2 B :py 0.1745 4.7602 2.8502 -0.4107
3 B :py 0.0072 -0.6105 -0.3437 -0.7152
4 B :dyz 0.5692 0.5585 -0.7830 1.3847
5 B :dyz -1.2432 0.4650 -0.1298 0.7071
6 B :fxxy -0.0111 -0.7937 -0.3626 -0.0305
7 B :fyyy -0.0111 -0.7937 -0.3626 -0.0305
8 B :fyzz -0.7154 -0.0400 -1.1528 0.5498
9 F :py -0.3751 0.2065 0.1760 -1.7807
10 F :py 0.5340 -1.2783 1.1403 1.7343
11 F :py 1.7465 -0.7982 0.1240 -1.7818
12 F :dyz -0.0081 -0.0346 0.0182 -0.0082
13 F :dyz -0.3730 0.0425 0.2111 1.4804
14 F :fxxy -0.0244 0.0634 -0.0370 -0.1697
15 F :fyyy -0.0244 0.0634 -0.0370 -0.1697
16 F :fyzz -0.0305 0.0412 -0.0183 -0.1998
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0449 0.4269 1.0061 0.6508 0.3263 0.2311
2 B :dxy -1.0164 -0.3560 -0.5455 0.0301 -0.0935 0.0717
3 B :fxyz -0.0455 0.7177 -0.5413 0.8968 0.2229 0.3054
4 F :dxy -0.0114 0.0274 -0.0035 0.0136 -0.2638 1.1661
5 F :dxy -0.0187 0.2770 0.1512 -1.3330 -0.0926 -0.8822
6 F :fxyz 0.0040 0.0191 -0.0172 0.0038 1.0147 0.3068
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 16:15:48 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4547
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6427
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -123.9734153724527914
Iter. 1: Coupled cluster CC2 energy : -123.9733622431783999
Iter. 2: Coupled cluster CC2 energy : -123.9752249056926701
Iter. 3: Coupled cluster CC2 energy : -123.9754916330880263
Iter. 4: Coupled cluster CC2 energy : -123.9754330556819895
Iter. 5: Coupled cluster CC2 energy : -123.9754314629463181
Iter. 6: Coupled cluster CC2 energy : -123.9754339156827143
Iter. 7: Coupled cluster CC2 energy : -123.9754336983496472
Iter. 8: Coupled cluster CC2 energy : -123.9754336446569170
Iter. 9: Coupled cluster CC2 energy : -123.9754336507492383
CC2 energy converged to within 0.10D-07 is -123.975433650749
Final 2-norm of the CC vector function: 4.16005201D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6677356404
Total MP2 energy: -123.9734153725
Total CC2 energy: -123.9754336507
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3095803057 8.4241086415
2 0.3946313147 10.7384643260
3 0.6403196398 17.4239837352
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.665853345076201
@@ 1 2 -123.580802336033102
@@ 1 3 -123.335114010971523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4273 %
Double Excitation Contribution : 2.5727 %
||T1||/||T2|| : 6.1538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.976835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076323 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.068062 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.045602 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.036003 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.039440 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.039440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0934 %
Double Excitation Contribution : 1.9066 %
||T1||/||T2|| : 7.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.036736 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.086512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6224 %
Double Excitation Contribution : 2.3776 %
||T1||/||T2|| : 6.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.975061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.039005 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.041378 |
| 1 1 1 1 | 5 3 3 3 | 59 57 | 1768 | -0.036013 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.036935 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.036935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030839
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2814986354 7.6599675227
2 0.3371955743 9.1755583264
3 0.5689002600 15.4805635521
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.693935015340159
@@ 1 2 -123.638238076439620
@@ 1 3 -123.406533390745565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4827 %
Double Excitation Contribution (+/-): 0.0987 % / 0.4186 %
||T1||/||T2|| : 13.8680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030816 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.028032 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018040 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6983 %
Double Excitation Contribution (+/-): 0.0407 % / 0.2610 %
||T1||/||T2|| : 18.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026463 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.013623 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.014175 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.017422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5438 %
Double Excitation Contribution (+/-): 0.0784 % / 0.3778 %
||T1||/||T2|| : 14.7723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.970979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.015716 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.031798 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.023244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013508
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2833732561 7.7109785454
2 0.4571092917 12.4385765610
3 0.7454915004 20.2858556429
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.692060394693613
@@ 2 2 -123.518324359098713
@@ 2 3 -123.229942150341074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution : 3.0411 %
||T1||/||T2|| : 5.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.975318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074364 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.079446 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.063625 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.038609 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.038609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5355 %
Double Excitation Contribution : 2.4645 %
||T1||/||T2|| : 6.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.970566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056784 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.076505 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.034316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3268 %
Double Excitation Contribution : 4.6732 %
||T1||/||T2|| : 4.5165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.702891 |
| 2 1 | 2 2 | 17 | | -0.271754 |
| 2 1 | 3 3 | 33 | | 0.603793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.052723 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064002 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048133 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.046269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043235
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2005505604 5.4572583538
2 0.4000951638 10.8871432228
3 0.7321837537 19.9237334349
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.774883090304854
@@ 2 2 -123.575338486946706
@@ 2 3 -123.243249897022991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6896 %
Double Excitation Contribution (+/-): 0.0533 % / 0.2571 %
||T1||/||T2|| : 17.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.887560 |
| 2 1 | 2 3 | 32 | | -0.453156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016617 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021501 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.013655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199689
Printed all double excitations greater than 0.011142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5547 %
Double Excitation Contribution (+/-): 0.0689 % / 0.3764 %
||T1||/||T2|| : 14.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.446447 |
| 2 1 | 2 3 | 32 | | 0.884510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018190 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014859 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.013829 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.022796 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.022120 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.017856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.013346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.1458 % / 0.4594 %
||T1||/||T2|| : 12.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.284623 |
| 2 1 | 3 3 | 33 | | -0.923160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.018726 |
| 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.021830 |
| 2 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.016952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015558
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2833732561 7.7109785454
2 0.4571092917 12.4385765610
3 0.7454915004 20.2858556429
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.692060394693627
@@ 3 2 -123.518324359098713
@@ 3 3 -123.229942150341088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution : 3.0411 %
||T1||/||T2|| : 5.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.975318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074364 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.079446 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.063625 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.038609 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.038609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5355 %
Double Excitation Contribution : 2.4645 %
||T1||/||T2|| : 6.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.970566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056784 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.076505 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.034316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3268 %
Double Excitation Contribution : 4.6732 %
||T1||/||T2|| : 4.5165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.702891 |
| 3 1 | 2 2 | 17 | | -0.271754 |
| 3 1 | 3 3 | 33 | | 0.603793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.046269 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.064002 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048133 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.052723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043235
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2005505604 5.4572583538
2 0.4000951638 10.8871432228
3 0.7321837537 19.9237334349
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.774883090304854
@@ 3 2 -123.575338486946706
@@ 3 3 -123.243249897023020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6896 %
Double Excitation Contribution (+/-): 0.0533 % / 0.2571 %
||T1||/||T2|| : 17.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.887560 |
| 3 1 | 2 3 | 32 | | -0.453156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016617 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021501 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.013655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199689
Printed all double excitations greater than 0.011142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5547 %
Double Excitation Contribution (+/-): 0.0689 % / 0.3764 %
||T1||/||T2|| : 14.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.446447 |
| 3 1 | 2 3 | 32 | | 0.884510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018190 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014859 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.013829 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.022796 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.022120 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.017856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.013346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.1458 % / 0.4594 %
||T1||/||T2|| : 12.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.284623 |
| 3 1 | 3 3 | 33 | | -0.923160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.018726 |
| 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.021830 |
| 3 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.016952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6009189783 16.3518371962
2 0.7403367763 20.1455884652
3 0.7411933596 20.1688972820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.374514672498250
@@ 4 2 -123.235096874430923
@@ 4 3 -123.234240291146193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3341 %
Double Excitation Contribution : 4.6659 %
||T1||/||T2|| : 4.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.975612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.130696 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.061152 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.061154 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.054677 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.059326 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.071665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0864 %
Double Excitation Contribution : 3.9136 %
||T1||/||T2|| : 4.9550
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 | 34 | | 0.631778 |
| 2 3 | 2 1 | 35 | | -0.266274 |
| 3 2 | 1 1 | 19 | | -0.631910 |
| 3 2 | 2 1 | 20 | | 0.266325 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.016808 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.016805 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | -0.019857 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | 0.015330 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | 54 | -0.012000 |
| 1 2 3 1 | 8 1 1 1 | 59 1 | 59 | 0.008004 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012000 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | 76 | 0.008004 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | 0.019854 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | -0.015327 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | -0.019856 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | 0.015329 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.011997 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | 3745 | -0.008003 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | -0.019852 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.015326 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | 4603 | -0.011997 |
| 3 1 1 2 | 1 20 1 1 | 1 65 | 4993 | 0.008002 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.019509 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.014755 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | 8114 | 0.013329 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | 8115 | -0.021491 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | 8117 | 0.012145 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039265 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | -0.026879 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.029084 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013747 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | 0.011925 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | 8250 | -0.011293 |
| 4 1 1 1 | 2 20 1 2 | 2 47 | 8294 | 0.008329 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | 9748 | -0.008375 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | 9750 | 0.009344 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | 9782 | -0.012142 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | 9789 | -0.011563 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.039255 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.025512 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.026971 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.022654 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | 0.015339 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | 9838 | 0.010107 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.039254 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | 0.026873 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.029078 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.012559 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.015735 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.008367 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | -0.011703 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | 8083 | 0.008377 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | 8085 | -0.009346 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | 8124 | 0.011565 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.025802 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | -0.017785 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | 8173 | -0.011314 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.039264 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | -0.025517 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.026976 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.011200 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.015738 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.008837 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | 9754 | 0.008989 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | 9755 | 0.012354 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.025750 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.014203 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | -0.011703 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.022424 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | 9809 | -0.010512 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.025797 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | 0.017782 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | 9853 | 0.011312 |
| 3 1 2 1 | 2 27 1 3 | 20 81 | 9944 | -0.008327 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.011197 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.015735 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.008835 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | 0.011706 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | 8089 | -0.008991 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | 8090 | -0.012357 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.025756 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.014205 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | -0.011705 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.022429 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | 8144 | 0.010514 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.022658 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | -0.015342 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | 8188 | -0.010110 |
| 2 1 3 1 | 2 19 1 2 | 35 46 | 8279 | 0.008953 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.012561 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.015738 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.008369 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.019505 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.014752 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | 9779 | -0.013327 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | 9780 | 0.021487 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013745 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | -0.011923 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | 9915 | 0.011291 |
| 2 1 3 1 | 2 27 1 3 | 35 81 | 9959 | -0.008952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.007913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4623 %
Double Excitation Contribution : 4.5377 %
||T1||/||T2|| : 4.5867
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 | 34 | | 0.634604 |
| 2 3 | 2 1 | 35 | | -0.255959 |
| 3 2 | 1 1 | 19 | | 0.634624 |
| 3 2 | 2 1 | 20 | | -0.255965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.058070 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.045569 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.045567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042604
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5753039496 15.6548168114
2 0.7256287666 19.7453631625
3 0.7390475282 20.1105062400
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.400129701101335
@@ 4 2 -123.249804884123563
@@ 4 3 -123.236386122523371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6477 %
Double Excitation Contribution (+/-): 0.0583 % / 0.2941 %
||T1||/||T2|| : 16.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.990754 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020769 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021498 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.019377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199647
Printed all double excitations greater than 0.011872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7547 %
Double Excitation Contribution (+/-): 0.3450 % / 0.9004 %
||T1||/||T2|| : 8.9051
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 | 34 | | 0.623070 |
| 2 3 | 2 1 | 35 | | -0.290059 |
| 3 2 | 1 1 | 19 | | 0.623089 |
| 3 2 | 2 1 | 20 | | -0.290065 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.008680 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.008673 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.006159 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006470 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.006416 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005462 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005845 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.010906 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.008615 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.010905 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.008615 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005845 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.006159 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006470 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.006416 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005462 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.008690 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009397 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.006347 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.007137 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.006315 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.006448 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.008982 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.010376 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.006015 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.005915 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.018427 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.012784 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.014165 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006762 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006987 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.005923 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.008167 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.005737 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.004541 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (+) 9750 | 0.004876 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.004539 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.006016 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.005915 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.004975 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.005625 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.016100 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.011347 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012761 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.010871 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.007348 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | -0.004902 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.018428 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.012783 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.014164 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.005584 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004777 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.007520 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (+) 8085 | 0.004875 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.004538 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.004975 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.005626 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.012626 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.009032 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.005646 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.016100 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.005585 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.011348 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.012516 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012763 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005651 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007133 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004891 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | (+) 9754 | 0.004825 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | 0.005410 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.006030 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.006355 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.009908 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.012039 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.009964 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.006761 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005727 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.007340 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.010783 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.004755 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.005103 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.012626 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.009032 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.005646 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005651 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007133 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004891 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | (+) 8089 | 0.004825 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | 0.005410 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.006030 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.006357 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.009909 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.012040 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.009963 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.006760 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005726 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.007341 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.010783 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.004755 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.005103 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010513 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.010872 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.007821 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.007348 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.005294 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | -0.004903 |
| 2 1 3 1 | 2 19 1 2 | 35 46 | (-) 8279 | 0.004719 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004777 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.007520 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | 0.004676 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.008690 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009397 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.006347 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.007136 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.006315 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.006448 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.008981 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.010375 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006763 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006987 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.005924 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.008167 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.005738 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.004541 |
| 2 1 3 1 | 2 27 1 3 | 35 81 | (-) 9959 | 0.004719 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.007821 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.012515 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | -0.004676 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010512 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.005294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.004464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4855 %
Double Excitation Contribution (+/-): 0.3845 % / 1.1301 %
||T1||/||T2|| : 8.0639
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 | 34 | | 0.639569 |
| 2 3 | 2 1 | 35 | | -0.269623 |
| 3 2 | 1 1 | 19 | | -0.639595 |
| 3 2 | 2 1 | 20 | | 0.269627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.031131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024613
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -123.9754336507492383
Iter. 1: Coupled cluster CCSD energy : -123.9801882593900046
Iter. 2: Coupled cluster CCSD energy : -123.9858417662830306
Iter. 3: Coupled cluster CCSD energy : -123.9855321185067112
Iter. 4: Coupled cluster CCSD energy : -123.9854194807229533
Iter. 5: Coupled cluster CCSD energy : -123.9854356950520611
Iter. 6: Coupled cluster CCSD energy : -123.9854314334485821
Iter. 7: Coupled cluster CCSD energy : -123.9854321329727895
Iter. 8: Coupled cluster CCSD energy : -123.9854322874315358
Iter. 9: Coupled cluster CCSD energy : -123.9854322806331055
CCSD energy converged to within 0.10D-07 is -123.985432280633
Final 2-norm of the CC vector function: 2.13828699D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6677356404
Total RSTAR energy: -123.9754336507
Total CCSD energy: -123.9854322806
+--------------------------------------------+
! 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: 13665
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 0.3089337847 8.4065159122
2 0.3902326625 10.6187709103
3 0.6166119264 16.7788640380
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.676498495887060
@@ 1 2 -123.595199618144363
@@ 1 3 -123.368820354223331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7603 %
Double Excitation Contribution : 4.2397 %
||T1||/||T2|| : 4.7525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087709 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.091671 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.080168 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042890 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.048444 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.048444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9556 %
Double Excitation Contribution : 4.0444 %
||T1||/||T2|| : 4.8709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.969317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059196 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123618 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.043435 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.049476 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.049476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3620 %
Double Excitation Contribution : 54.6380 %
||T1||/||T2|| : 0.9112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.655172 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.339766 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.378128 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.339766 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.378128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.134703
Printed all double excitations greater than 0.147835
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2831138997 7.7039211009
2 0.3399176078 9.2496286253
3 0.5696508846 15.5009890876
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.702318380898390
@@ 1 2 -123.645514672842310
@@ 1 3 -123.415781395989370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1560 %
Double Excitation Contribution (+/-): 0.1074 % / 0.7365 %
||T1||/||T2|| : 10.8393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041858 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037802 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023175 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4172 %
Double Excitation Contribution (+/-): 0.0416 % / 0.5412 %
||T1||/||T2|| : 13.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038220 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.023842 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018479 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023883 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.018159 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.018159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.0841 % / 0.7821 %
||T1||/||T2|| : 10.6985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.971161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.019957 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.048074 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.035859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2807068318 7.6384214507
2 0.4540440197 12.3551662696
3 0.6801718041 18.5084162913
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.704725448823439
@@ 2 2 -123.531388260883517
@@ 2 3 -123.305260476489195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6226 %
Double Excitation Contribution : 5.3774 %
||T1||/||T2|| : 4.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.963399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096969 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.111019 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.093760 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.046810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3626 %
Double Excitation Contribution : 5.6374 %
||T1||/||T2|| : 4.0913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.954681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071088 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135711 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.063587 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.055420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9241 %
Double Excitation Contribution : 76.0759 %
||T1||/||T2|| : 0.5608
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 | 46 | | 0.177734 |
| 2 1 | 3 3 | 33 | | -0.444145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.589448 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.213503 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.522180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.097824
Printed all double excitations greater than 0.174443
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2032538109 5.5308175395
2 0.4001412270 10.8883966655
3 0.6787894280 18.4707999230
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.782178469772632
@@ 2 2 -123.585291053657699
@@ 2 3 -123.306642852630205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4523 %
Double Excitation Contribution (+/-): 0.0557 % / 0.4920 %
||T1||/||T2|| : 13.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.888359 |
| 2 1 | 2 3 | 32 | | -0.448964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025640 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.031860 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.0770 % / 0.8186 %
||T1||/||T2|| : 10.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.438930 |
| 2 1 | 2 3 | 32 | | 0.885869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025437 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022195 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.019296 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.040297 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036699 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.030986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8890 %
Double Excitation Contribution (+/-): 0.3232 % / 76.7877 %
||T1||/||T2|| : 0.5448
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 | 46 | | -0.401888 |
| 2 1 | 3 3 | 33 | | 0.191940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.648255 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.194098 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.498570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.095685
Printed all double excitations greater than 0.175626
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2807068318 7.6384214507
2 0.4540440197 12.3551662696
3 0.6801718041 18.5084162913
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.704725448823453
@@ 3 2 -123.531388260883503
@@ 3 3 -123.305260476489181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6226 %
Double Excitation Contribution : 5.3774 %
||T1||/||T2|| : 4.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.963399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096969 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.111019 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.093760 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.046810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3626 %
Double Excitation Contribution : 5.6374 %
||T1||/||T2|| : 4.0913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.954681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071088 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135711 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.063587 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.055420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9241 %
Double Excitation Contribution : 76.0759 %
||T1||/||T2|| : 0.5608
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 | 52 | | 0.177734 |
| 3 1 | 3 3 | 33 | | -0.444145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.589448 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.213503 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.522180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.097824
Printed all double excitations greater than 0.174443
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2032538109 5.5308175395
2 0.4001412270 10.8883966655
3 0.6787894280 18.4707999230
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.782178469772617
@@ 3 2 -123.585291053657699
@@ 3 3 -123.306642852630191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4523 %
Double Excitation Contribution (+/-): 0.0557 % / 0.4920 %
||T1||/||T2|| : 13.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.888359 |
| 3 1 | 2 3 | 32 | | -0.448964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025640 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.031860 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.0770 % / 0.8186 %
||T1||/||T2|| : 10.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.438930 |
| 3 1 | 2 3 | 32 | | 0.885869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025437 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022195 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.019296 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.040297 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036699 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.030986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8890 %
Double Excitation Contribution (+/-): 0.3232 % / 76.7877 %
||T1||/||T2|| : 0.5448
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 | 52 | | -0.401888 |
| 3 1 | 3 3 | 33 | | 0.191940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.648255 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.194098 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.498570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.095685
Printed all double excitations greater than 0.175626
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5437078498 14.7950431979
2 0.6642519778 18.0752157789
3 0.7257347962 19.7482483751
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.441724430867936
@@ 4 2 -123.321180302878446
@@ 4 3 -123.259697484391154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2306 %
Double Excitation Contribution : 50.7694 %
||T1||/||T2|| : 0.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.693049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.490222 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.333742 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.333742 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.167135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.140329
Printed all double excitations greater than 0.142505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4297 %
Double Excitation Contribution : 47.5703 %
||T1||/||T2|| : 1.0498
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 | 34 | | -0.173979 |
| 3 2 | 1 1 | 19 | | -0.173979 |
| 4 1 | 1 3 | 13 | | 0.674423 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.522845 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.271655 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.271655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.144817
Printed all double excitations greater than 0.137942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1157 %
Double Excitation Contribution : 57.8843 %
||T1||/||T2|| : 0.8530
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 | 34 | | 0.434064 |
| 2 3 | 2 1 | 35 | | -0.133503 |
| 3 2 | 1 1 | 19 | | -0.434064 |
| 3 2 | 2 1 | 20 | | 0.133503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.518652 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.518652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.129793
Printed all double excitations greater than 0.152163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5746067962 15.6358463016
2 0.5800706386 15.7845250157
3 0.7178125175 19.5326722031
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.410825484412953
@@ 4 2 -123.405361642037263
@@ 4 3 -123.267619763180363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.0719 % / 0.8212 %
||T1||/||T2|| : 10.5343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.989029 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.023505 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.023505 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036317 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038313 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.035287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6309 %
Double Excitation Contribution (+/-): 0.3459 % / 87.0231 %
||T1||/||T2|| : 0.3802
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 | 34 | | -0.226432 |
| 2 3 | 2 1 | 35 | | 0.105269 |
| 3 2 | 1 1 | 19 | | 0.226432 |
| 3 2 | 2 1 | 20 | | -0.105269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.675733 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.429032 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.429032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.071080
Printed all double excitations greater than 0.186943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3427 %
Double Excitation Contribution (+/-): 0.3480 % / 7.3093 %
||T1||/||T2|| : 3.4727
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 | 34 | | 0.612174 |
| 2 3 | 2 1 | 35 | | -0.264313 |
| 3 2 | 1 1 | 19 | | 0.612174 |
| 3 2 | 2 1 | 20 | | -0.264313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.173024 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.173025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192190
Printed all double excitations greater than 0.055344
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -123.9854322806331055
Iter. 1: Coupled cluster CC3 energy : -123.9935822788632009
Iter. 2: Coupled cluster CC3 energy : -123.9936269711228221
Iter. 3: Coupled cluster CC3 energy : -123.9938894653730017
Iter. 4: Coupled cluster CC3 energy : -123.9939272383555249
Iter. 5: Coupled cluster CC3 energy : -123.9939191352739130
Iter. 6: Coupled cluster CC3 energy : -123.9939196502395191
Iter. 7: Coupled cluster CC3 energy : -123.9939197398616813
Iter. 8: Coupled cluster CC3 energy : -123.9939196786094300
Iter. 9: Coupled cluster CC3 energy : -123.9939196816604010
CC3 energy converged to within 0.10D-07 is -123.993919681660
Final 2-norm of the CC vector function: 3.03207220D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6677356404
Total RSTAR energy: -123.9854322806
Total CC3 energy: -123.9939196817
+--------------------------------------------+
! 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: 13665
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= 0.616612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3065004600 8.3403017788
2 0.3887695935 10.5789587770
3 0.5855354068 15.9332289238
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.687419221616594
@@ 1 2 -123.605150088191280
@@ 1 3 -123.408384274831647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0383 %
Double Excitation Contribution : 4.9617 %
||T1||/||T2|| : 4.3766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098780 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096264 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083945 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046850 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.055585 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.055585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5335 %
Double Excitation Contribution : 4.4665 %
||T1||/||T2|| : 4.6248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.967734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061899 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.127253 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044490 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.053247 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.053247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6756 %
Double Excitation Contribution : 82.3244 %
||T1||/||T2|| : 0.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.388708 |
| 1 1 | 5 3 | 59 | | 0.090267 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.418735 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.465600 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.418735 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.465600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.084085
Printed all double excitations greater than 0.181466
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= 0.585535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306551 8.341685
2 0.388794 10.579610
3 0.585860 15.942061
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= 0.585860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306551 8.341676
2 0.388793 10.579606
3 0.585857 15.941983
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.408062579988112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0465 %
Double Excitation Contribution : 4.9535 %
||T1||/||T2|| : 4.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098628 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096203 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083926 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046808 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.055518 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.055518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5372 %
Double Excitation Contribution : 4.4628 %
||T1||/||T2|| : 4.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.967746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061867 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.127207 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044487 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.053234 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.053234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7932 %
Double Excitation Contribution : 82.2068 %
||T1||/||T2|| : 0.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.390110 |
| 1 1 | 5 3 | 59 | | 0.090481 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.418281 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.465419 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.418281 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.465419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.084364
Printed all double excitations greater than 0.181336
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= 0.388793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306838 8.349484
2 0.388943 10.583673
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= 0.388943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306838 8.349480
2 0.388943 10.583671
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.604976913604432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0993 %
Double Excitation Contribution : 4.9007 %
||T1||/||T2|| : 4.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097730 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095812 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083658 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046547 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.055068 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.055068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5642 %
Double Excitation Contribution : 4.4358 %
||T1||/||T2|| : 4.6415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.967843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061628 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.126926 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044428 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.053060 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.053060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042123
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306948 8.352483
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306948 8.352480
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 -123.686971674778931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1182 %
Double Excitation Contribution : 4.8818 %
||T1||/||T2|| : 4.4141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097401 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095668 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083580 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046449 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.054903 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.054903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044189
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.569651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2811723313 7.6510883372
2 0.3400404656 9.2529717555
3 0.5686451066 15.4736204756
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.712747350325117
@@ 1 2 -123.653879216091951
@@ 1 3 -123.425274575030727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0208 %
Double Excitation Contribution (+/-): 0.1285 % / 0.8507 %
||T1||/||T2|| : 10.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044535 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039670 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026460 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3402 %
Double Excitation Contribution (+/-): 0.0497 % / 0.6101 %
||T1||/||T2|| : 12.2702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040818 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.024419 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019422 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023772 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019978 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.019978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9834 %
Double Excitation Contribution (+/-): 0.0988 % / 0.9178 %
||T1||/||T2|| : 9.8677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.971583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022839 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.052147 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.037001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020165
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= 0.568645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281173 7.651108
2 0.340041 9.252974
3 0.568645 15.473631
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.425274184082255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0208 %
Double Excitation Contribution (+/-): 0.1285 % / 0.8507 %
||T1||/||T2|| : 10.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044535 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039670 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026460 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3402 %
Double Excitation Contribution (+/-): 0.0497 % / 0.6101 %
||T1||/||T2|| : 12.2702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040819 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.024419 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019422 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023772 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019977 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.019977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9834 %
Double Excitation Contribution (+/-): 0.0988 % / 0.9178 %
||T1||/||T2|| : 9.8677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.971583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022839 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.052147 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.037001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020165
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= 0.340041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281468 7.659123
2 0.340123 9.255228
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.653796302142098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0305 %
Double Excitation Contribution (+/-): 0.1272 % / 0.8423 %
||T1||/||T2|| : 10.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044281 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039526 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026239 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3455 %
Double Excitation Contribution (+/-): 0.0491 % / 0.6054 %
||T1||/||T2|| : 12.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040601 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.024382 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019355 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023776 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019874 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.019874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016180
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281536 7.660972
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.712384129336300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0324 %
Double Excitation Contribution (+/-): 0.1269 % / 0.8407 %
||T1||/||T2|| : 10.1166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044234 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039500 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026200 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019674
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.680172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2789915125 7.5917452388
2 0.4522595123 12.3066073520
3 0.6411671346 17.4470452420
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.714928169128427
@@ 2 2 -123.541660169353278
@@ 2 3 -123.352752547076733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9480 %
Double Excitation Contribution : 6.0520 %
||T1||/||T2|| : 3.9400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108176 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115637 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193854
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3247 %
Double Excitation Contribution : 6.6753 %
||T1||/||T2|| : 3.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.949750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084247 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150220 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.072466 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.057963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.193209
Printed all double excitations greater than 0.051673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7534 %
Double Excitation Contribution : 88.2466 %
||T1||/||T2|| : 0.3650
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 | 46 | | 0.146137 |
| 2 1 | 1 3 | 31 | | 0.074750 |
| 2 1 | 3 3 | 33 | | -0.297355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.672787 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.571622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.068567
Printed all double excitations greater than 0.187879
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= 0.641167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279041 7.593085
2 0.452316 12.308134
3 0.641732 17.462411
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= 0.641732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279040 7.593068
2 0.452315 12.308114
3 0.641724 17.462193
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 -123.352195871633072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9576 %
Double Excitation Contribution : 6.0424 %
||T1||/||T2|| : 3.9433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107990 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115569 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.049163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3393 %
Double Excitation Contribution : 6.6607 %
||T1||/||T2|| : 3.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.949826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083991 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150011 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.072411 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.057941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8517 %
Double Excitation Contribution : 88.1483 %
||T1||/||T2|| : 0.3667
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 | 46 | | 0.146446 |
| 2 1 | 1 3 | 31 | | 0.074718 |
| 2 1 | 3 3 | 33 | | -0.298824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.671825 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.571579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.068853
Printed all double excitations greater than 0.187775
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= 0.452315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279261 7.599083
2 0.452566 12.314945
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= 0.452566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279261 7.599076
2 0.452566 12.314937
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 -123.541354046881523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0020 %
Double Excitation Contribution : 5.9980 %
||T1||/||T2|| : 3.9588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107181 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115263 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4079 %
Double Excitation Contribution : 6.5921 %
||T1||/||T2|| : 3.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.950178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.082855 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.149067 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.071947 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.057834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051350
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279444 7.604045
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279443 7.604040
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 -123.714476334194487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0366 %
Double Excitation Contribution : 5.9634 %
||T1||/||T2|| : 3.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106546 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115038 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193945
Printed all double excitations greater than 0.048840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.678789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030084657 5.5241413592
2 0.3993196873 10.8660414324
3 0.6364094004 17.3175807096
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.790911215917646
@@ 2 2 -123.594599994407204
@@ 2 3 -123.357510281241005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.0638 % / 0.5582 %
||T1||/||T2|| : 12.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.889416 |
| 2 1 | 2 3 | 32 | | -0.446038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028631 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033094 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9766 %
Double Excitation Contribution (+/-): 0.0918 % / 0.9316 %
||T1||/||T2|| : 9.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.436955 |
| 2 1 | 2 3 | 32 | | 0.886138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026602 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022636 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022328 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044588 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037992 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8901 %
Double Excitation Contribution (+/-): 0.3662 % / 87.7437 %
||T1||/||T2|| : 0.3674
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 | 46 | | -0.301891 |
| 2 1 | 1 3 | 31 | | 0.078890 |
| 2 1 | 2 3 | 32 | | -0.079625 |
| 2 1 | 3 3 | 33 | | 0.097853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.726927 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191334 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.527080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.068964
Printed all double excitations greater than 0.187734
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= 0.636409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203034 5.524841
2 0.399357 10.867066
3 0.637073 17.335626
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= 0.637073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203034 5.524831
2 0.399357 10.867059
3 0.637063 17.335375
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.356856337296705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3784 %
Double Excitation Contribution (+/-): 0.0638 % / 0.5578 %
||T1||/||T2|| : 12.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.889407 |
| 2 1 | 2 3 | 32 | | -0.446060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028581 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033092 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9781 %
Double Excitation Contribution (+/-): 0.0916 % / 0.9303 %
||T1||/||T2|| : 9.8416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.436944 |
| 2 1 | 2 3 | 32 | | 0.886152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026583 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022635 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022294 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044540 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037982 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.032414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9907 %
Double Excitation Contribution (+/-): 0.3654 % / 87.6439 %
||T1||/||T2|| : 0.3691
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 | 46 | | -0.303078 |
| 2 1 | 1 3 | 31 | | 0.079098 |
| 2 1 | 2 3 | 32 | | -0.079739 |
| 2 1 | 3 3 | 33 | | 0.098671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.725918 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191545 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.527309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.069255
Printed all double excitations greater than 0.187627
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= 0.399357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203229 5.530146
2 0.399559 10.872543
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= 0.399559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203229 5.530143
2 0.399559 10.872541
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 -123.594361128413468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.0633 % / 0.5528 %
||T1||/||T2|| : 12.7015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.889384 |
| 2 1 | 2 3 | 32 | | -0.446177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028353 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032961 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.0906 % / 0.9218 %
||T1||/||T2|| : 9.8881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.436939 |
| 2 1 | 2 3 | 32 | | 0.886212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026435 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022560 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022072 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044278 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037891 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.032343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020124
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203366 5.533867
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203366 5.533865
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 -123.790553865981579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0629 % / 0.5494 %
||T1||/||T2|| : 12.7397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.889392 |
| 2 1 | 2 3 | 32 | | -0.446209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032879 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015651
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.680172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2789915125 7.5917452388
2 0.4522595123 12.3066073520
3 0.6411671346 17.4470452420
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.714928169128427
@@ 3 2 -123.541660169353250
@@ 3 3 -123.352752547076747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9480 %
Double Excitation Contribution : 6.0520 %
||T1||/||T2|| : 3.9400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.108176 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115637 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193854
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3247 %
Double Excitation Contribution : 6.6753 %
||T1||/||T2|| : 3.7391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.949750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084247 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150220 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.072466 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.057963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.193209
Printed all double excitations greater than 0.051673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7534 %
Double Excitation Contribution : 88.2466 %
||T1||/||T2|| : 0.3650
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 | 52 | | 0.146137 |
| 3 1 | 1 3 | 31 | | 0.074750 |
| 3 1 | 3 3 | 33 | | -0.297355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.672787 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.571622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.068567
Printed all double excitations greater than 0.187879
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= 0.641167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279041 7.593085
2 0.452316 12.308134
3 0.641732 17.462411
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= 0.641732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279040 7.593068
2 0.452315 12.308114
3 0.641724 17.462193
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 -123.352195871633086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9576 %
Double Excitation Contribution : 6.0424 %
||T1||/||T2|| : 3.9433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107990 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115569 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.049163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3393 %
Double Excitation Contribution : 6.6607 %
||T1||/||T2|| : 3.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.949826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083991 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.150011 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.072411 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.057941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.193225
Printed all double excitations greater than 0.051617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8517 %
Double Excitation Contribution : 88.1483 %
||T1||/||T2|| : 0.3667
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 | 52 | | 0.146446 |
| 3 1 | 1 3 | 31 | | 0.074718 |
| 3 1 | 3 3 | 33 | | -0.298824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.671825 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.571579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.068853
Printed all double excitations greater than 0.187775
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= 0.452315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279261 7.599083
2 0.452566 12.314945
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= 0.452566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279261 7.599076
2 0.452566 12.314937
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 -123.541354046881480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0020 %
Double Excitation Contribution : 5.9980 %
||T1||/||T2|| : 3.9588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107181 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115263 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4079 %
Double Excitation Contribution : 6.5921 %
||T1||/||T2|| : 3.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.950178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.082855 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.149067 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.071947 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.057834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051350
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279444 7.604045
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279443 7.604040
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 -123.714476334194487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0366 %
Double Excitation Contribution : 5.9634 %
||T1||/||T2|| : 3.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106546 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.115038 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.097058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193945
Printed all double excitations greater than 0.048840
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.678789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030084657 5.5241413592
2 0.3993196873 10.8660414324
3 0.6364094004 17.3175807096
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.790911215917660
@@ 3 2 -123.594599994407176
@@ 3 3 -123.357510281241019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.0638 % / 0.5582 %
||T1||/||T2|| : 12.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.889416 |
| 3 1 | 2 3 | 32 | | -0.446038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028631 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033094 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9766 %
Double Excitation Contribution (+/-): 0.0918 % / 0.9316 %
||T1||/||T2|| : 9.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.436955 |
| 3 1 | 2 3 | 32 | | 0.886138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026602 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022636 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022328 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044588 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037992 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8901 %
Double Excitation Contribution (+/-): 0.3662 % / 87.7437 %
||T1||/||T2|| : 0.3674
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 | 52 | | -0.301891 |
| 3 1 | 1 3 | 31 | | 0.078890 |
| 3 1 | 2 3 | 32 | | -0.079625 |
| 3 1 | 3 3 | 33 | | 0.097853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.726927 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191334 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.527080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.068964
Printed all double excitations greater than 0.187734
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= 0.636409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203034 5.524841
2 0.399357 10.867066
3 0.637073 17.335626
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= 0.637073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203034 5.524831
2 0.399357 10.867059
3 0.637063 17.335375
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.356856337296705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3784 %
Double Excitation Contribution (+/-): 0.0638 % / 0.5578 %
||T1||/||T2|| : 12.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.889407 |
| 3 1 | 2 3 | 32 | | -0.446060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028581 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033092 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9781 %
Double Excitation Contribution (+/-): 0.0916 % / 0.9303 %
||T1||/||T2|| : 9.8416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.436944 |
| 3 1 | 2 3 | 32 | | 0.886152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026583 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022635 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022294 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044540 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037982 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.032414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9907 %
Double Excitation Contribution (+/-): 0.3654 % / 87.6439 %
||T1||/||T2|| : 0.3691
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 | 52 | | -0.303078 |
| 3 1 | 1 3 | 31 | | 0.079098 |
| 3 1 | 2 3 | 32 | | -0.079739 |
| 3 1 | 3 3 | 33 | | 0.098671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.725918 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.191545 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.527309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.069255
Printed all double excitations greater than 0.187627
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= 0.399357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203229 5.530146
2 0.399559 10.872543
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= 0.399559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203229 5.530143
2 0.399559 10.872541
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 -123.594361128413439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.0633 % / 0.5528 %
||T1||/||T2|| : 12.7015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.889384 |
| 3 1 | 2 3 | 32 | | -0.446177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028353 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032961 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.0906 % / 0.9218 %
||T1||/||T2|| : 9.8881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.436939 |
| 3 1 | 2 3 | 32 | | 0.886212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026435 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022560 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022072 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044278 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037891 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.032343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020124
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203366 5.533867
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203366 5.533865
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 -123.790553865981579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0629 % / 0.5494 %
||T1||/||T2|| : 12.7397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.889392 |
| 3 1 | 2 3 | 32 | | -0.446209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.032879 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.024278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015651
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.725735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202252277 14.1560485478
2 0.6473774259 17.6160358658
3 0.6991775485 19.0255889032
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.473694453919180
@@ 4 2 -123.346542255733340
@@ 4 3 -123.294742133159161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0860 %
Double Excitation Contribution : 65.9140 %
||T1||/||T2|| : 0.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.572930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.575245 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.375882 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.375882 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.116766
Printed all double excitations greater than 0.162375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6665 %
Double Excitation Contribution : 38.3335 %
||T1||/||T2|| : 1.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.762257 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.476414 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.213648 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.213648 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.129495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.157056
Printed all double excitations greater than 0.123828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8063 %
Double Excitation Contribution : 90.1937 %
||T1||/||T2|| : 0.3297
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 | 34 | | 0.217787 |
| 3 2 | 1 1 | 19 | | -0.217787 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.656201 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.656201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.062630
Printed all double excitations greater than 0.189941
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= 0.699178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520441 14.161928
2 0.647518 17.619864
3 0.699426 19.032349
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= 0.699426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520439 14.161874
2 0.647517 17.619830
3 0.699424 19.032288
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.294495941021111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1942 %
Double Excitation Contribution : 65.8058 %
||T1||/||T2|| : 0.7208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.573889 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.574535 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.375689 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.375689 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.116952
Printed all double excitations greater than 0.162242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.5966 %
Double Excitation Contribution : 38.4034 %
||T1||/||T2|| : 1.2665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.761718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.476724 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.214250 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.214250 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.129454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.156967
Printed all double excitations greater than 0.123941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9004 %
Double Excitation Contribution : 90.0996 %
||T1||/||T2|| : 0.3315
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 | 34 | | 0.218796 |
| 3 2 | 1 1 | 19 | | -0.218796 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.655841 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.655841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.062930
Printed all double excitations greater than 0.189842
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= 0.647517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520849 14.173013
2 0.647781 17.627024
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= 0.647781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520847 14.172958
2 0.647780 17.626989
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.346139727993943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4023 %
Double Excitation Contribution : 65.5977 %
||T1||/||T2|| : 0.7242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.575719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.573170 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.375315 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.375315 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.117307
Printed all double excitations greater than 0.161985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4740 %
Double Excitation Contribution : 38.5260 %
||T1||/||T2|| : 1.2632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.760712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.477179 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.215421 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.215421 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.129359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.156811
Printed all double excitations greater than 0.124139
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521783 14.198436
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521776 14.198258
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.472143286723721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8921 %
Double Excitation Contribution : 65.1079 %
||T1||/||T2|| : 0.7321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.579957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.570061 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.374368 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.374368 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.175423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.118139
Printed all double excitations greater than 0.161379
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.717813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5404639145 14.7067712279
2 0.5736960054 15.6110624237
3 0.7027275542 19.1221894728
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.453455767202158
@@ 4 2 -123.420223676221909
@@ 4 3 -123.291192127441008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2161 %
Double Excitation Contribution (+/-): 0.4211 % / 91.3628 %
||T1||/||T2|| : 0.2992
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 | 34 | | -0.182360 |
| 2 3 | 2 1 | 35 | | 0.085011 |
| 3 2 | 1 1 | 19 | | 0.182360 |
| 3 2 | 2 1 | 20 | | -0.085011 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.699047 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433851 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.057327
Printed all double excitations greater than 0.191608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9457 %
Double Excitation Contribution (+/-): 0.0852 % / 0.9692 %
||T1||/||T2|| : 9.6874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.988477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.028554 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028554 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039652 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.039670 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.036457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8260 %
Double Excitation Contribution (+/-): 0.4548 % / 36.7192 %
||T1||/||T2|| : 1.3000
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 | 34 | | 0.523954 |
| 2 3 | 2 1 | 35 | | -0.171555 |
| 3 2 | 1 1 | 19 | | 0.523954 |
| 3 2 | 2 1 | 20 | | -0.171555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.413875 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.413875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.158526
Printed all double excitations greater than 0.121941
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= 0.702728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540645 14.711687
2 0.573703 15.611251
3 0.702838 19.125194
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= 0.702838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540643 14.711653
2 0.573703 15.611250
3 0.702838 19.125187
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.291081969260190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2235 %
Double Excitation Contribution (+/-): 0.4205 % / 91.3560 %
||T1||/||T2|| : 0.2993
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 | 34 | | -0.182443 |
| 2 3 | 2 1 | 35 | | 0.085049 |
| 3 2 | 1 1 | 19 | | 0.182443 |
| 3 2 | 2 1 | 20 | | -0.085049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.698900 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433926 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.057353
Printed all double excitations greater than 0.191600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9460 %
Double Excitation Contribution (+/-): 0.0852 % / 0.9688 %
||T1||/||T2|| : 9.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.988477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.028530 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028530 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039650 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.039667 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.036456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.0450 %
Double Excitation Contribution (+/-): 0.4544 % / 36.5007 %
||T1||/||T2|| : 1.3061
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 | 34 | | 0.524784 |
| 2 3 | 2 1 | 35 | | -0.172139 |
| 3 2 | 1 1 | 19 | | 0.524784 |
| 3 2 | 2 1 | 20 | | -0.172139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.412594 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.412595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.158802
Printed all double excitations greater than 0.121581
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= 0.573703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542140 14.752366
2 0.573813 15.614236
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= 0.573813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542138 14.752336
2 0.573813 15.614235
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.420107074910874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3186 %
Double Excitation Contribution (+/-): 0.4169 % / 91.2645 %
||T1||/||T2|| : 0.3012
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 | 34 | | -0.183454 |
| 2 3 | 2 1 | 35 | | 0.085656 |
| 3 2 | 1 1 | 19 | | 0.183454 |
| 3 2 | 2 1 | 20 | | -0.085656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.697553 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434415 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.057684
Printed all double excitations greater than 0.191501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9518 %
Double Excitation Contribution (+/-): 0.0846 % / 0.9637 %
||T1||/||T2|| : 9.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.988499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.028442 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028442 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039494 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.039605 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.036412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542479 14.761604
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542476 14.761511
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.451444112974897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3350 %
Double Excitation Contribution (+/-): 0.4160 % / 91.2490 %
||T1||/||T2|| : 0.3015
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 | 34 | | -0.183634 |
| 2 3 | 2 1 | 35 | | 0.085748 |
| 3 2 | 1 1 | 19 | | 0.183634 |
| 3 2 | 2 1 | 20 | | -0.085748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.697326 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434511 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.057741
Printed all double excitations greater than 0.191484
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.6677356404
Total MP2 energy: -123.9734153725
Total CC2 energy: -123.9754336507
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3095803 | 8.42411 | 67945.023 | 97.43 |
| ^1A1 | 2 | 0.3946313 | 10.73846 | 86611.562 | 98.09 |
| ^1A1 | 3 | 0.6403196 | 17.42398 | 140533.916 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2814986 | 7.65997 | 61781.809 | 99.48 |
| ^3A1 | 2 | 0.3371956 | 9.17556 | 74005.874 | 99.70 |
| ^3A1 | 3 | 0.5689003 | 15.48056 | 124859.174 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2833733 | 7.71098 | 62193.240 | 96.96 |
| ^1B1 | 2 | 0.4571093 | 12.43858 | 100323.892 | 97.54 |
| ^1B1 | 3 | 0.7454915 | 20.28586 | 163616.471 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2005506 | 5.45726 | 44015.760 | 99.69 |
| ^3B1 | 2 | 0.4000952 | 10.88714 | 87810.738 | 99.55 |
| ^3B1 | 3 | 0.7321838 | 19.92373 | 160695.758 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2833733 | 7.71098 | 62193.240 | 96.96 |
| ^1B2 | 2 | 0.4571093 | 12.43858 | 100323.892 | 97.54 |
| ^1B2 | 3 | 0.7454915 | 20.28586 | 163616.471 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2005506 | 5.45726 | 44015.760 | 99.69 |
| ^3B2 | 2 | 0.4000952 | 10.88714 | 87810.738 | 99.55 |
| ^3B2 | 3 | 0.7321838 | 19.92373 | 160695.758 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6009190 | 16.35184 | 131886.470 | 95.33 |
| ^1A2 | 2 | 0.7403368 | 20.14559 | 162485.140 | 96.09 |
| ^1A2 | 3 | 0.7411934 | 20.16890 | 162673.138 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5753039 | 15.65482 | 126264.621 | 99.65 |
| ^3A2 | 2 | 0.7256288 | 19.74536 | 159257.105 | 98.75 |
| ^3A2 | 3 | 0.7390475 | 20.11051 | 162202.182 | 98.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6658533451
2 ^1A1 -123.5808023360
3 ^1A1 -123.3351140110
1 ^3A1 -123.6939350153
2 ^3A1 -123.6382380764
3 ^3A1 -123.4065333907
1 ^1B1 -123.6920603947
2 ^1B1 -123.5183243591
3 ^1B1 -123.2299421503
1 ^3B1 -123.7748830903
2 ^3B1 -123.5753384869
3 ^3B1 -123.2432498970
1 ^1B2 -123.6920603947
2 ^1B2 -123.5183243591
3 ^1B2 -123.2299421503
1 ^3B2 -123.7748830903
2 ^3B2 -123.5753384869
3 ^3B2 -123.2432498970
1 ^1A2 -123.3745146725
2 ^1A2 -123.2350968744
3 ^1A2 -123.2342402911
1 ^3A2 -123.4001297011
2 ^3A2 -123.2498048841
3 ^3A2 -123.2363861225
Total SCF energy: -123.6677356404
Total RSTAR energy: -123.9754336507
Total CCSD energy: -123.9854322806
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3089338 | 8.40652 | 67803.128 | 95.76 |
| ^1A1 | 2 | 0.3902327 | 10.61877 | 85646.169 | 95.96 |
| ^1A1 | 3 | 0.6166119 | 16.77886 | 135330.674 | 45.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2831139 | 7.70392 | 62136.318 | 99.16 |
| ^3A1 | 2 | 0.3399176 | 9.24963 | 74603.291 | 99.42 |
| ^3A1 | 3 | 0.5696509 | 15.50099 | 125023.917 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2807068 | 7.63842 | 61608.028 | 94.62 |
| ^1B1 | 2 | 0.4540440 | 12.35517 | 99651.143 | 94.36 |
| ^1B1 | 3 | 0.6801718 | 18.50842 | 149280.455 | 23.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2032538 | 5.53082 | 44609.055 | 99.45 |
| ^3B1 | 2 | 0.4001412 | 10.88840 | 87820.847 | 99.10 |
| ^3B1 | 3 | 0.6787894 | 18.47080 | 148977.058 | 22.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2807068 | 7.63842 | 61608.028 | 94.62 |
| ^1B2 | 2 | 0.4540440 | 12.35517 | 99651.143 | 94.36 |
| ^1B2 | 3 | 0.6801718 | 18.50842 | 149280.455 | 23.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2032538 | 5.53082 | 44609.055 | 99.45 |
| ^3B2 | 2 | 0.4001412 | 10.88840 | 87820.847 | 99.10 |
| ^3B2 | 3 | 0.6787894 | 18.47080 | 148977.058 | 22.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5437078 | 14.79504 | 119330.079 | 49.23 |
| ^1A2 | 2 | 0.6642520 | 18.07522 | 145786.457 | 52.43 |
| ^1A2 | 3 | 0.7257348 | 19.74825 | 159280.375 | 42.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5746068 | 15.63585 | 126111.614 | 99.11 |
| ^3A2 | 2 | 0.5800706 | 15.78453 | 127310.788 | 12.63 |
| ^3A2 | 3 | 0.7178125 | 19.53267 | 157541.636 | 92.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6764984959
2 ^1A1 -123.5951996181
3 ^1A1 -123.3688203542
1 ^3A1 -123.7023183809
2 ^3A1 -123.6455146728
3 ^3A1 -123.4157813960
1 ^1B1 -123.7047254488
2 ^1B1 -123.5313882609
3 ^1B1 -123.3052604765
1 ^3B1 -123.7821784698
2 ^3B1 -123.5852910537
3 ^3B1 -123.3066428526
1 ^1B2 -123.7047254488
2 ^1B2 -123.5313882609
3 ^1B2 -123.3052604765
1 ^3B2 -123.7821784698
2 ^3B2 -123.5852910537
3 ^3B2 -123.3066428526
1 ^1A2 -123.4417244309
2 ^1A2 -123.3211803029
3 ^1A2 -123.2596974844
1 ^3A2 -123.4108254844
2 ^3A2 -123.4053616420
3 ^3A2 -123.2676197632
Total SCF energy: -123.6677356404
Total RSTAR energy: -123.9854322806
Total CC3 energy: -123.9939196817
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3069480 | 8.35248 | 67367.300 | 95.12 |
| ^1A1 | 2 | 0.3889428 | 10.58367 | 85363.070 | 95.56 |
| ^1A1 | 3 | 0.5858571 | 15.94198 | 128580.770 | 17.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2815356 | 7.66097 | 61789.911 | 99.03 |
| ^3A1 | 2 | 0.3401234 | 9.25523 | 74648.453 | 99.35 |
| ^3A1 | 3 | 0.5686455 | 15.47363 | 124803.260 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2794433 | 7.60404 | 61330.725 | 94.04 |
| ^1B1 | 2 | 0.4525656 | 12.31494 | 99326.675 | 93.41 |
| ^1B1 | 3 | 0.6417238 | 17.46219 | 140842.095 | 11.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2033658 | 5.53387 | 44633.637 | 99.39 |
| ^3B1 | 2 | 0.3995586 | 10.87254 | 87692.965 | 98.99 |
| ^3B1 | 3 | 0.6370633 | 17.33538 | 139819.241 | 11.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2794433 | 7.60404 | 61330.725 | 94.04 |
| ^1B2 | 2 | 0.4525656 | 12.31494 | 99326.675 | 93.41 |
| ^1B2 | 3 | 0.6417238 | 17.46219 | 140842.095 | 11.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2033658 | 5.53387 | 44633.637 | 99.39 |
| ^3B2 | 2 | 0.3995586 | 10.87254 | 87692.965 | 98.99 |
| ^3B2 | 3 | 0.6370633 | 17.33538 | 139819.241 | 11.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5217764 | 14.19826 | 114516.681 | 34.89 |
| ^1A2 | 2 | 0.6477800 | 17.62699 | 142171.265 | 61.47 |
| ^1A2 | 3 | 0.6994237 | 19.03229 | 153505.766 | 9.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5424756 | 14.76151 | 119059.624 | 8.33 |
| ^3A2 | 2 | 0.5738126 | 15.61424 | 125937.309 | 98.95 |
| ^3A2 | 3 | 0.7028377 | 19.12519 | 154255.046 | 63.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6869716748
2 ^1A1 -123.6049769136
3 ^1A1 -123.4080625800
1 ^3A1 -123.7123841293
2 ^3A1 -123.6537963021
3 ^3A1 -123.4252741841
1 ^1B1 -123.7144763342
2 ^1B1 -123.5413540469
3 ^1B1 -123.3521958716
1 ^3B1 -123.7905538660
2 ^3B1 -123.5943611284
3 ^3B1 -123.3568563373
1 ^1B2 -123.7144763342
2 ^1B2 -123.5413540469
3 ^1B2 -123.3521958716
1 ^3B2 -123.7905538660
2 ^3B2 -123.5943611284
3 ^3B2 -123.3568563373
1 ^1A2 -123.4721432867
2 ^1A2 -123.3461397280
3 ^1A2 -123.2944959410
1 ^3A2 -123.4514441130
2 ^3A2 -123.4201070749
3 ^3A2 -123.2910819693
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11878.443 1262.062
Date and time (Linux) : Wed Oct 9 16:36:50 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 18 minutes 0 seconds
Total wall time used in DALTON: 21 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 16:36:50 2019
Host name : nazare066.cluster
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