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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:46:37 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.26969689 Isotope 1
3 : 0.00000000 0.00000000 -0.73030311 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7303031074
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.434813 0.000000 1.000000 0.000000
IC 1.434813 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 352226.39 MHz ( 11.749008 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li 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 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li 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 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li 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 Li dxy 15
66 Li dxy 21
67 Li 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 0.23636271 0.60077405 2.00396652
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 1.12 seconds
Total CPU time used in HERMIT: 1.16 seconds
Total wall time used in HERMIT: 0.19 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
-26.412946 -3.312766 -1.172966 -0.311519 -0.173064
-0.105938
Huckel EWMO eigenvalues for symmetry : 2
-0.749063 -0.110937
Huckel EWMO eigenvalues for symmetry : 3
-0.749063 -0.110937
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:46:38 2019
Host name : nazare079.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 12
@ 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 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -101.573783973 7.16D+00 -1.02D+02 4 1 1 0
Virial theorem: -V/T = 1.868424
@ MULPOP Li 0.43; F -0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.616326863 2.29D+00 -2.04D+00 4 1 1 0
Virial theorem: -V/T = 1.965419
@ MULPOP Li -0.60; F 0.60;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -103.966399516 7.86D-01 -3.50D-01 4 1 1 0
Virial theorem: -V/T = 1.940879
@ MULPOP Li -0.56; F 0.56;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.051024392 3.46D-01 -8.46D-02 4 1 1 0
Virial theorem: -V/T = 1.948852
@ MULPOP Li -0.73; F 0.73;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.084211148 1.56D-01 -3.32D-02 4 1 1 0
Virial theorem: -V/T = 1.946536
@ MULPOP Li -0.70; F 0.70;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -104.092346576 4.59D-02 -8.14D-03 4 1 1 0
Virial theorem: -V/T = 1.946370
@ MULPOP Li -0.69; F 0.69;
-----------------------------------------------------------------------------
@ 7 -104.093030478 1.21D-02 -6.84D-04 4 1 1 0
Virial theorem: -V/T = 1.946580
@ MULPOP Li -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 8 -104.093082581 3.73D-03 -5.21D-05 4 1 1 0
Virial theorem: -V/T = 1.946418
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 9 -104.093085857 5.23D-04 -3.28D-06 4 1 1 0
Virial theorem: -V/T = 1.946441
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 10 -104.093085927 1.23D-04 -6.97D-08 4 1 1 0
Virial theorem: -V/T = 1.946434
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 11 -104.093085929 3.99D-05 -2.41D-09 4 1 1 0
Virial theorem: -V/T = 1.946434
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 12 -104.093085930 4.42D-06 -2.17D-10 4 1 1 0
Virial theorem: -V/T = 1.946433
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 13 -104.093085930 7.62D-07 -6.76D-12 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -104.093085929687 7.62D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -27.01753200 -4.24823188 -1.71975609 -0.24925478 0.01800074
0.07179659 0.12697621 0.20597681 0.22687382 0.27602918
0.44065113 0.50358156 0.63569439 0.66797565 0.75921376
0.76734464 0.91183113 1.38452197 1.49497786 2.16018361
2.40446334 2.95106321 3.65790677 4.64727465
2 B1 -1.38199238 0.03575873 0.13319844 0.22202270 0.43581428
0.62279430 0.74827964 0.77649729 1.10954248 1.56421402
2.94054806 4.19320344 6.64212212 6.83530646 8.62764815
9.21189132
3 B2 -1.38199238 0.03575873 0.13319844 0.22202270 0.43581428
0.62279430 0.74827964 0.77649729 1.10954248 1.56421402
2.94054806 4.19320344 6.64212212 6.83530646 8.62764815
9.21189132
4 A2 0.22687382 0.63569439 0.76734464 2.16018361 6.63198426
8.44202049
E(LUMO) : 0.01800074 au (symmetry 1)
- E(HOMO) : -0.24925478 au (symmetry 1)
------------------------------------------
gap : 0.26725552 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.587 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.093085929687
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -131.093085929687
@ Final gradient norm: 0.000000762106
Date and time (Linux) : Wed Oct 9 16:46:38 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0017 -1.8066 0.2360 0.2389 -0.0629 -0.3070 0.4324
2 Li :s 0.0036 -5.0995 -0.3900 1.0997 -0.6426 -1.9580 2.2137
3 Li :s -0.0054 2.1478 0.1631 -0.8371 1.3076 4.8767 -3.3836
4 Li :s -0.0023 2.6585 0.2031 -0.7460 1.7204 3.7019 -2.9107
5 Li :pz -0.0074 -0.3025 -0.2265 2.6555 1.2401 2.8606 -2.6560
6 Li :pz 0.0044 0.1657 0.1122 -1.3501 -0.6710 -0.7593 3.1408
7 Li :pz 0.0027 0.1139 0.0886 -1.0259 0.3557 -2.0332 -0.0349
8 Li :dxx 0.0002 0.1104 0.0105 -0.0795 -0.1531 -0.5355 0.2719
9 Li :dyy 0.0002 0.1104 0.0105 -0.0795 -0.1531 -0.5355 0.2719
10 Li :dzz -0.0004 0.0857 -0.0026 0.0325 -0.2046 -0.6463 0.2172
11 Li :dxx 0.0005 0.0754 0.0043 -0.0434 -0.3173 -0.8076 0.5544
12 Li :dyy 0.0005 0.0754 0.0043 -0.0434 -0.3173 -0.8076 0.5544
13 Li :dzz 0.0004 0.0816 0.0094 -0.0652 -0.2172 -0.8493 0.8201
14 Li :fxxz -0.0000 0.0039 0.0060 -0.0384 -0.0085 -0.0819 -0.0321
15 Li :fyyz -0.0000 0.0039 0.0060 -0.0384 -0.0085 -0.0819 -0.0321
16 Li :fzzz -0.0002 0.0011 0.0040 -0.0267 -0.0214 -0.1417 -0.0051
17 F :s -0.9926 0.0397 -0.0299 0.0249 -0.0063 -0.0063 0.0148
18 F :s 0.0203 -0.4168 -0.9478 0.3551 -0.0430 0.0547 -0.0835
19 F :s -0.0099 -0.0122 -0.0136 0.0340 0.0328 0.0299 -0.0730
20 F :s 0.0033 0.2236 0.0614 -0.5751 -0.8623 -2.0841 1.4846
21 F :pz 0.0163 0.4709 -0.5506 -0.2321 -0.0927 -0.0947 -0.0745
22 F :pz -0.0097 -0.1054 0.0835 0.0866 0.0389 0.0930 -0.0982
23 F :pz -0.0040 -0.1283 0.1523 0.0270 0.3271 0.9778 -0.3411
24 F :dxx -0.0010 0.0078 -0.0069 -0.0010 0.0018 0.0021 -0.0100
25 F :dyy -0.0010 0.0078 -0.0069 -0.0010 0.0018 0.0021 -0.0100
26 F :dzz -0.0021 -0.0369 0.0128 0.0106 0.0051 0.0013 0.0031
27 F :dxx -0.0032 0.0129 -0.0171 0.0145 0.0266 0.0312 -0.0677
28 F :dyy -0.0032 0.0129 -0.0171 0.0145 0.0266 0.0312 -0.0677
29 F :dzz -0.0023 -0.0259 -0.0012 0.0242 0.0180 -0.0082 -0.0185
32 F :fzzz -0.0001 0.0115 -0.0038 -0.0084 -0.0003 0.0012 -0.0037
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2024 -0.0000 -1.2197 0.0342 -1.2114 -0.0000 -2.1589
2 Li :s 1.8678 -0.0000 -7.2139 1.9673 -8.5609 -0.0000 -13.8521
3 Li :s -3.2746 0.0000 17.2386 6.7881 8.8088 0.0000 39.3315
4 Li :s -1.8550 0.0000 6.5995 0.1215 5.6760 0.0000 9.8708
5 Li :pz 2.1442 0.0000 2.8903 4.7465 5.9059 0.0000 14.2713
6 Li :pz -1.0037 -0.0000 0.0454 -2.6951 -5.2098 -0.0000 -6.4416
7 Li :pz -0.8667 -0.0000 -1.6770 -1.7455 -1.6123 -0.0000 -5.7226
8 Li :dxx 0.1702 -0.0978 -1.3822 -0.5229 -0.2857 -0.6228 -3.5366
9 Li :dyy 0.1702 0.0978 -1.3822 -0.5229 -0.2857 0.6228 -3.5366
10 Li :dzz 0.5860 0.0000 -1.8929 -1.4084 0.1419 -0.0000 -4.2115
11 Li :dxx 0.7512 0.5648 -2.0394 -1.3572 -0.7218 0.4275 -3.5577
12 Li :dyy 0.7512 -0.5648 -2.0394 -1.3572 -0.7218 -0.4275 -3.5577
13 Li :dzz -0.1328 -0.0000 -2.2448 -0.6651 -0.9414 -0.0000 -3.8051
14 Li :fxxz -0.0046 0.0312 -0.1646 0.0709 0.2365 -0.2423 -0.3893
15 Li :fyyz -0.0046 -0.0312 -0.1646 0.0709 0.2365 0.2423 -0.3893
16 Li :fzzz 0.0051 0.0000 -0.3653 -0.1977 0.3119 -0.0000 -0.8068
17 F :s -0.0099 -0.0000 -0.0472 0.0178 -0.1171 0.0000 -0.0535
18 F :s 0.0401 -0.0000 -0.2823 0.1174 -0.7192 0.0000 -0.0396
19 F :s -0.0678 0.0000 0.0253 0.1795 0.1820 -0.0000 0.1440
20 F :s 0.8735 -0.0000 -4.7388 -3.3855 -3.4602 -0.0000 -12.4594
21 F :pz -0.2361 0.0000 0.2545 -0.5186 0.0702 0.0000 -0.1955
22 F :pz 0.0179 0.0000 0.0991 -0.0407 0.2495 -0.0000 0.4172
23 F :pz -0.8639 -0.0000 2.7440 1.4288 0.3553 0.0000 6.5774
24 F :dxx -0.0020 0.0003 0.0067 0.0202 0.0203 -0.0114 0.0101
25 F :dyy -0.0020 -0.0003 0.0067 0.0202 0.0203 0.0114 0.0101
26 F :dzz -0.0092 0.0000 -0.0141 0.0030 0.0103 -0.0000 -0.0014
27 F :dxx -0.0519 0.0169 0.0577 0.1777 0.1600 -0.0241 0.1636
28 F :dyy -0.0519 -0.0169 0.0577 0.1777 0.1600 0.0241 0.1636
29 F :dzz -0.0473 0.0000 -0.0583 0.0771 0.0978 -0.0000 -0.0595
32 F :fzzz -0.0040 0.0000 0.0175 0.0042 0.0125 0.0000 0.0214
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -1.2559 -0.0648 0.5459 2.5648 -3.0908 -2.4212 -0.0000
2 Li :px 0.6561 0.3042 -2.2073 -1.1119 3.7564 2.1222 0.0000
3 Li :px 0.4816 -1.1078 0.9811 -1.0794 0.4744 0.6719 0.0000
4 Li :dxz -0.1121 0.0477 0.1012 0.4184 0.2009 -1.4992 -0.0000
5 Li :dxz 0.0304 -0.1115 -0.2481 -1.1538 -0.2368 0.8328 -0.0000
6 Li :fxxx 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 -0.2041
7 Li :fxyy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 0.6122
8 Li :fxzz -0.0011 -0.0192 0.0624 -0.0514 -0.1795 -0.5533 -0.0000
9 F :px -1.0881 0.0885 0.1803 0.0055 0.3890 0.0824 0.0000
10 F :px -0.0052 -0.0122 0.0577 -0.0833 -0.0817 0.1448 -0.0000
11 F :px 0.4093 -0.0429 -0.1330 -0.4052 -0.0817 0.8284 0.0000
12 F :dxz 0.0342 -0.0031 -0.0049 -0.0061 -0.0086 -0.0251 -0.0000
13 F :dxz 0.0489 -0.0013 -0.0055 0.0197 0.0088 -0.1413 0.0000
14 F :fxxx 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 -0.0007
15 F :fxyy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 0.0021
16 F :fxzz -0.0197 0.0027 -0.0029 -0.0009 0.0193 0.0152 0.0000
Orbital 8 9 10 11
1 Li :px -1.0542 10.0703 -24.1586 35.7806
2 Li :px 0.3923 -4.1547 13.6223 -18.7388
3 Li :px 0.4511 -4.1731 9.0057 -13.7353
4 Li :dxz 0.7522 1.0620 -3.1808 3.1370
5 Li :dxz -0.4339 -0.4699 0.6186 -0.5868
6 Li :fxxx 0.1885 -0.4717 0.1549 -0.5512
7 Li :fxyy 0.1885 -0.4717 0.1549 -0.5512
8 Li :fxzz -0.4721 -0.2911 -0.5081 -0.1100
9 F :px -0.0271 -0.4088 -0.1204 0.7228
10 F :px 0.0580 -0.9158 -0.3524 -1.1634
11 F :px 0.0319 -0.2946 6.4082 -7.1386
12 F :dxz -0.0015 -0.0064 0.0437 0.0280
13 F :dxz 0.0358 0.0360 0.1195 1.7122
14 F :fxxx -0.0023 0.0559 0.0223 0.0756
15 F :fxyy -0.0023 0.0559 0.0223 0.0756
16 F :fxzz -0.0072 0.0327 0.0617 -0.0380
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -1.2559 -0.0648 0.5459 2.5648 -3.0908 -2.4212 0.0000
2 Li :py 0.6561 0.3042 -2.2073 -1.1119 3.7564 2.1222 -0.0000
3 Li :py 0.4816 -1.1078 0.9811 -1.0794 0.4744 0.6719 -0.0000
4 Li :dyz -0.1121 0.0477 0.1012 0.4184 0.2009 -1.4992 0.0000
5 Li :dyz 0.0304 -0.1115 -0.2481 -1.1538 -0.2368 0.8328 0.0000
6 Li :fxxy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 0.6122
7 Li :fyyy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 -0.2041
8 Li :fyzz -0.0011 -0.0192 0.0624 -0.0514 -0.1795 -0.5533 0.0000
9 F :py -1.0881 0.0885 0.1803 0.0055 0.3890 0.0824 -0.0000
10 F :py -0.0052 -0.0122 0.0577 -0.0833 -0.0817 0.1448 0.0000
11 F :py 0.4093 -0.0429 -0.1330 -0.4052 -0.0817 0.8284 -0.0000
12 F :dyz 0.0342 -0.0031 -0.0049 -0.0061 -0.0086 -0.0251 0.0000
13 F :dyz 0.0489 -0.0013 -0.0055 0.0197 0.0088 -0.1413 0.0000
14 F :fxxy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 0.0021
15 F :fyyy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 -0.0007
16 F :fyzz -0.0197 0.0027 -0.0029 -0.0009 0.0193 0.0152 -0.0000
Orbital 8 9 10 11
1 Li :py -1.0542 10.0703 -24.1586 35.7806
2 Li :py 0.3923 -4.1547 13.6223 -18.7388
3 Li :py 0.4511 -4.1731 9.0057 -13.7353
4 Li :dyz 0.7522 1.0620 -3.1808 3.1370
5 Li :dyz -0.4339 -0.4699 0.6186 -0.5868
6 Li :fxxy 0.1885 -0.4717 0.1549 -0.5512
7 Li :fyyy 0.1885 -0.4717 0.1549 -0.5512
8 Li :fyzz -0.4721 -0.2911 -0.5081 -0.1100
9 F :py -0.0271 -0.4088 -0.1204 0.7228
10 F :py 0.0580 -0.9158 -0.3524 -1.1634
11 F :py 0.0319 -0.2946 6.4082 -7.1386
12 F :dyz -0.0015 -0.0064 0.0437 0.0280
13 F :dyz 0.0358 0.0360 0.1195 1.7122
14 F :fxxy -0.0023 0.0559 0.0223 0.0756
15 F :fyyy -0.0023 0.0559 0.0223 0.0756
16 F :fyzz -0.0072 0.0327 0.0617 -0.0380
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.1957 1.2456 -0.6968 -0.6978 0.0305 -0.2583
2 Li :dxy 1.1296 -0.8550 0.3980 0.3400 -0.0255 0.1220
3 Li :fxyz 0.0623 0.4847 0.8736 -0.2598 -0.0596 -0.1001
4 F :dxy 0.0005 0.0228 0.0030 0.0212 -0.0798 -1.1779
5 F :dxy 0.0339 0.0481 -0.0383 1.1067 0.0842 0.7140
6 F :fxyz -0.0022 -0.0075 0.0062 -0.0366 0.9985 -0.0709
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:46:38 2019
Host name : nazare079.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -104.3758338870472357
Iter. 1: Coupled cluster CC2 energy : -104.3758158395832680
Iter. 2: Coupled cluster CC2 energy : -104.3777967836691545
Iter. 3: Coupled cluster CC2 energy : -104.3781077832981907
Iter. 4: Coupled cluster CC2 energy : -104.3780313601229182
Iter. 5: Coupled cluster CC2 energy : -104.3780478474043605
Iter. 6: Coupled cluster CC2 energy : -104.3780651588248389
Iter. 7: Coupled cluster CC2 energy : -104.3780636986018209
Iter. 8: Coupled cluster CC2 energy : -104.3780634539241987
Iter. 9: Coupled cluster CC2 energy : -104.3780634970533185
Iter. 10: Coupled cluster CC2 energy : -104.3780634050950624
Iter. 11: Coupled cluster CC2 energy : -104.3780633889091547
Iter. 12: Coupled cluster CC2 energy : -104.3780633816744370
CC2 energy converged to within 0.10D-07 is -104.378063381674
Final 2-norm of the CC vector function: 1.80102473D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.0930859297
Total MP2 energy: -104.3758338870
Total CC2 energy: -104.3780633817
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1319458814 3.5904300730
2 0.2032644461 5.5311069380
3 0.2289805295 6.2308771648
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.246117500301878
@@ 1 2 -104.174798935612699
@@ 1 3 -104.149082852173919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5322 %
Double Excitation Contribution : 4.4678 %
||T1||/||T2|| : 4.6241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.919914 |
| 1 1 | 3 4 | 87 | | 0.320097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.114116 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.077982 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.088356 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.074149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9116 %
Double Excitation Contribution : 3.0884 %
||T1||/||T2|| : 5.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.948944 |
| 1 1 | 3 4 | 87 | | -0.215455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.076796 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.090569 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.039059 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.079177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2709 %
Double Excitation Contribution : 3.7291 %
||T1||/||T2|| : 5.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.296838 |
| 1 1 | 2 4 | 86 | | 0.224317 |
| 1 1 | 3 4 | 87 | | 0.715277 |
| 1 1 | 4 4 | 88 | | -0.518835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.097742 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.050984 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.061607 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.049915 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.059200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038622
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1026102426 2.7921667362
2 0.1653934576 4.5005849216
3 0.2153839332 5.8608949583
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.275453139039996
@@ 1 2 -104.212669924036362
@@ 1 3 -104.162679448499716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6088 %
Double Excitation Contribution (+/-): 0.0399 % / 0.3514 %
||T1||/||T2|| : 15.9560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.852080 |
| 1 1 | 2 4 | 86 | | 0.254222 |
| 1 1 | 3 4 | 87 | | 0.331238 |
| 1 1 | 4 4 | 88 | | 0.239471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.023256 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.024375 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.027416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4220 %
Double Excitation Contribution (+/-): 0.0499 % / 0.5281 %
||T1||/||T2|| : 13.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.306628 |
| 1 1 | 2 4 | 86 | | 0.712777 |
| 1 1 | 3 4 | 87 | | -0.277029 |
| 1 1 | 4 4 | 88 | | 0.412452 |
| 1 1 | 6 4 | 90 | | -0.286743 |
| 1 1 | 7 4 | 91 | | 0.221042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.040302 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.022544 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.026515 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.016161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4501 %
Double Excitation Contribution (+/-): 0.0555 % / 0.4944 %
||T1||/||T2|| : 13.4484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.533703 |
| 1 1 | 4 4 | 88 | | -0.777123 |
| 1 1 | 7 4 | 91 | | -0.296628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.019088 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.027019 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.031688 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.026684 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.017940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014831
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512873215 4.1167374313
2 0.2403309504 6.5397378285
3 0.2845508698 7.7430230448
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.226776060178267
@@ 2 2 -104.137732431288896
@@ 2 3 -104.093512511897444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9639 %
Double Excitation Contribution : 5.0361 %
||T1||/||T2|| : 4.3424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.907649 |
| 2 1 | 2 4 | 47 | | 0.351282 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.107217 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.094490 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.075241 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5057 %
Double Excitation Contribution : 4.4943 %
||T1||/||T2|| : 4.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.357605 |
| 2 1 | 2 4 | 47 | | 0.892190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.090869 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.060419 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.054534 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.076888 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.069132 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.045315 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.067196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0414 %
Double Excitation Contribution : 3.9586 %
||T1||/||T2|| : 4.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.966113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.049288 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.045960 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.065624 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.043597 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | 0.050900 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.064117 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.084371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039792
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215449161 3.3074054102
2 0.2213747617 6.0239136946
3 0.2621465623 7.1333708267
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.256518465596670
@@ 2 2 -104.156688619990845
@@ 2 3 -104.115916819352151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5324 %
Double Excitation Contribution (+/-): 0.0280 % / 0.4395 %
||T1||/||T2|| : 14.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.801622 |
| 2 1 | 2 4 | 47 | | 0.550991 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.030106 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.026418 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.016840 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.027516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1284 %
Double Excitation Contribution (+/-): 0.0254 % / 0.8462 %
||T1||/||T2|| : 10.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.581499 |
| 2 1 | 2 4 | 47 | | 0.724879 |
| 2 1 | 3 4 | 48 | | -0.280103 |
| 2 1 | 4 4 | 49 | | 0.216843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.033885 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.033459 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.023956 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.035056 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.031449 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.024713 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4131 %
Double Excitation Contribution (+/-): 0.0349 % / 0.5520 %
||T1||/||T2|| : 13.0146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.346812 |
| 2 1 | 3 4 | 48 | | 0.922013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.015770 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.018236 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.016124 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.033502 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.025279 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.015855 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.021609 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.025883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015322
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512873215 4.1167374313
2 0.2403309504 6.5397378285
3 0.2845508698 7.7430230448
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.226776060178267
@@ 3 2 -104.137732431288896
@@ 3 3 -104.093512511897472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9639 %
Double Excitation Contribution : 5.0361 %
||T1||/||T2|| : 4.3424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.907649 |
| 3 1 | 2 4 | 47 | | 0.351282 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.107217 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.094490 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.075241 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5057 %
Double Excitation Contribution : 4.4943 %
||T1||/||T2|| : 4.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.357605 |
| 3 1 | 2 4 | 47 | | 0.892190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.090869 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.060419 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.054534 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.076888 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.069132 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.045315 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.067196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0414 %
Double Excitation Contribution : 3.9586 %
||T1||/||T2|| : 4.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.966113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.049288 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.045960 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.065624 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.043597 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | 0.050900 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.064117 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.084371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039792
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215449161 3.3074054102
2 0.2213747617 6.0239136946
3 0.2621465623 7.1333708267
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.256518465596670
@@ 3 2 -104.156688619990831
@@ 3 3 -104.115916819352165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5324 %
Double Excitation Contribution (+/-): 0.0280 % / 0.4395 %
||T1||/||T2|| : 14.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.801622 |
| 3 1 | 2 4 | 47 | | 0.550991 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.030106 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.026418 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.016840 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.027516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1284 %
Double Excitation Contribution (+/-): 0.0254 % / 0.8462 %
||T1||/||T2|| : 10.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.581499 |
| 3 1 | 2 4 | 47 | | 0.724879 |
| 3 1 | 3 4 | 48 | | -0.280103 |
| 3 1 | 4 4 | 49 | | 0.216843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.033885 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.033459 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.023956 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.035056 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.031449 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.024713 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4131 %
Double Excitation Contribution (+/-): 0.0349 % / 0.5520 %
||T1||/||T2|| : 13.0146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.346812 |
| 3 1 | 3 4 | 48 | | 0.922013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.015770 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.018236 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.016124 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.033502 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.025279 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.015855 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.021609 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.025883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015322
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2802462883 7.6258894233
2 0.5708404872 15.5333598207
3 0.6265667664 17.0497490145
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.097817093412047
@@ 4 2 -103.807222894442447
@@ 4 3 -103.751496615244179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7377 %
Double Excitation Contribution : 5.2623 %
||T1||/||T2|| : 4.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.969425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.058558 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.061133 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.061134 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.074323 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.078996 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.070648 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.083260 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.072695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5360 %
Double Excitation Contribution : 99.4640 %
||T1||/||T2|| : 0.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | -0.050569 |
| 4 1 | 2 4 | 20 | | -0.051509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.996750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.014643
Printed all double excitations greater than 0.199463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2800 %
Double Excitation Contribution : 6.7200 %
||T1||/||T2|| : 3.7257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 20 | | -0.958509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.057573 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.057584 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.086685 |
| 3 2 1 1 | 4 2 4 4 | 49 47 | 4373 | -0.063675 |
| 3 2 1 1 | 2 4 4 4 | 47 49 | 4559 | -0.063676 |
| 3 2 1 1 | 4 4 4 4 | 49 49 | 4561 | -0.053201 |
| 3 1 2 1 | 8 24 1 2 | 32 52 | 11622 | -0.059624 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085307 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.057730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193163
Printed all double excitations greater than 0.051846
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2736177193 7.4455168876
2 0.5700015623 15.5105315124
3 0.6196986810 16.8628589026
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.104445662335323
@@ 4 2 -103.808061819360560
@@ 4 3 -103.758364700691345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4679 %
Double Excitation Contribution (+/-): 0.0296 % / 0.5026 %
||T1||/||T2|| : 13.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.990119 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.033529 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.029175 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.023296 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.029975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9817 %
||T1||/||T2|| : 0.0135
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 | 40 | | 0.009496 |
| 3 2 | 1 1 | 25 | | -0.009504 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.999908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002699
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2019 %
Double Excitation Contribution (+/-): 0.0385 % / 0.7596 %
||T1||/||T2|| : 11.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 20 | | -0.982041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.033922 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.033915 |
| 3 1 2 1 | 5 24 1 2 | 29 52 | (-) 11619 | 0.025894 |
| 3 1 2 1 | 8 24 1 2 | 32 52 | (-) 11622 | 0.021178 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.020914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -104.3780633816744370
Iter. 1: Coupled cluster CCSD energy : -104.3895682058264072
Iter. 2: Coupled cluster CCSD energy : -104.3942883020920505
Iter. 3: Coupled cluster CCSD energy : -104.3939966009294693
Iter. 4: Coupled cluster CCSD energy : -104.3938896425108851
Iter. 5: Coupled cluster CCSD energy : -104.3939025380744141
Iter. 6: Coupled cluster CCSD energy : -104.3939021013353141
Iter. 7: Coupled cluster CCSD energy : -104.3939002375224305
Iter. 8: Coupled cluster CCSD energy : -104.3939001259752501
Iter. 9: Coupled cluster CCSD energy : -104.3939000254069640
Iter. 10: Coupled cluster CCSD energy : -104.3938999633782174
Iter. 11: Coupled cluster CCSD energy : -104.3938999346356411
Iter. 12: Coupled cluster CCSD energy : -104.3938999342650220
CCSD energy converged to within 0.10D-07 is -104.393899934265
Final 2-norm of the CC vector function: 2.70354953D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3780633817
Total CCSD energy: -104.3938999343
+--------------------------------------------+
! 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: 20710
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 0.1277838626 3.4771757812
2 0.1986823770 5.4064224953
3 0.2268143615 6.1719327348
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.266116071659951
@@ 1 2 -104.195217557299827
@@ 1 3 -104.167085572776955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0563 %
Double Excitation Contribution : 8.9437 %
||T1||/||T2|| : 3.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.898749 |
| 1 1 | 3 4 | 87 | | 0.311764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.136288 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.115563 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.114665 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.101480 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.117605 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.061025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2016 %
Double Excitation Contribution : 7.7984 %
||T1||/||T2|| : 3.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.931556 |
| 1 1 | 3 4 | 87 | | -0.198800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.118663 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.125165 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.097754 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.143517 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.059302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.192043
Printed all double excitations greater than 0.055851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4712 %
Double Excitation Contribution : 7.5288 %
||T1||/||T2|| : 3.5046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.286673 |
| 1 1 | 3 4 | 87 | | 0.720972 |
| 1 1 | 4 4 | 88 | | -0.502894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.109429 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091423 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.088207 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.060872 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.061314 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.087384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054877
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.1036172052 2.8195675815
2 0.1642714581 4.4700537615
3 0.2139259038 5.8212199607
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.290282729062980
@@ 1 2 -104.229628476149870
@@ 1 3 -104.179974030468230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0838 %
Double Excitation Contribution (+/-): 0.0377 % / 0.8785 %
||T1||/||T2|| : 10.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.862738 |
| 1 1 | 2 4 | 86 | | 0.233353 |
| 1 1 | 3 4 | 87 | | 0.335440 |
| 1 1 | 4 4 | 88 | | 0.217044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.036123 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.045296 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.044272 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.026797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5593 %
Double Excitation Contribution (+/-): 0.0433 % / 1.3974 %
||T1||/||T2|| : 8.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.254652 |
| 1 1 | 2 4 | 86 | | 0.736388 |
| 1 1 | 3 4 | 87 | | -0.257260 |
| 1 1 | 4 4 | 88 | | 0.411904 |
| 1 1 | 6 4 | 90 | | -0.288256 |
| 1 1 | 7 4 | 91 | | 0.215855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.060304 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.040708 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.029143 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.026952 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.025034 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.040013 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.026103 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.029047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5165 %
Double Excitation Contribution (+/-): 0.0547 % / 1.4289 %
||T1||/||T2|| : 8.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.514756 |
| 1 1 | 4 4 | 88 | | -0.787354 |
| 1 1 | 7 4 | 91 | | -0.293619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.027967 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051186 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.063127 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.038878 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.033104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024360
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.1452115509 3.9514073026
2 0.2357559370 6.4152453821
3 0.2794819748 7.6050913974
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.248688383389975
@@ 2 2 -104.158143997243798
@@ 2 3 -104.114417959416912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3169 %
Double Excitation Contribution : 10.6831 %
||T1||/||T2|| : 2.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.875004 |
| 2 1 | 2 4 | 47 | | 0.353759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.066630 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.073283 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.135612 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.126318 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.134437 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.128193 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.073513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.189015
Printed all double excitations greater than 0.065370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5059 %
Double Excitation Contribution : 9.4941 %
||T1||/||T2|| : 3.0875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.364789 |
| 2 1 | 2 4 | 47 | | 0.861997 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.128367 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.090400 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.073641 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.138987 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.108733 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.075046 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.072062 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.071056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190269
Printed all double excitations greater than 0.061625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1696 %
Double Excitation Contribution : 8.8304 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.942066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.068512 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.062740 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.076503 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.060334 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | 0.061463 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.108610 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.090801 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.131942 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.062642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190966
Printed all double excitations greater than 0.059432
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.1204480241 3.2775574616
2 0.2183369931 5.9412518067
3 0.2580489063 7.0218679356
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.273451910145823
@@ 2 2 -104.175562941158546
@@ 2 3 -104.135851027917582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6755 %
Double Excitation Contribution (+/-): 0.0248 % / 1.2997 %
||T1||/||T2|| : 8.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.806792 |
| 2 1 | 2 4 | 47 | | 0.540269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.024084 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.047258 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.042899 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.040114 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.047151 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.026362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9464 %
Double Excitation Contribution (+/-): 0.0180 % / 2.0356 %
||T1||/||T2|| : 6.9062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.554132 |
| 2 1 | 2 4 | 47 | | 0.739817 |
| 2 1 | 3 4 | 48 | | -0.274646 |
| 2 1 | 4 4 | 49 | | 0.218270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047167 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.045437 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030672 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.038772 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.042953 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.043006 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.050247 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054297 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.031583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1481 %
Double Excitation Contribution (+/-): 0.0290 % / 1.8228 %
||T1||/||T2|| : 7.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.327231 |
| 2 1 | 3 4 | 48 | | 0.922489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.027353 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.027449 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.064511 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.046662 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.032178 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.050251 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.048217 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.028891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.1452115509 3.9514073026
2 0.2357559370 6.4152453821
3 0.2794819748 7.6050913973
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.248688383389975
@@ 3 2 -104.158143997243855
@@ 3 3 -104.114417959416954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3169 %
Double Excitation Contribution : 10.6831 %
||T1||/||T2|| : 2.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.875004 |
| 3 1 | 2 4 | 47 | | 0.353759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.066630 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.073283 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.135612 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.126318 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.134437 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.128193 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.073513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.189015
Printed all double excitations greater than 0.065370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5059 %
Double Excitation Contribution : 9.4941 %
||T1||/||T2|| : 3.0875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.364789 |
| 3 1 | 2 4 | 47 | | 0.861997 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.128367 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.090400 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.073641 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.138987 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.108733 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.075046 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.072062 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.071056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190269
Printed all double excitations greater than 0.061625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1696 %
Double Excitation Contribution : 8.8304 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.942066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.068512 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.062740 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.076503 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.060334 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | 0.061463 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.108610 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.090801 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.131942 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.062642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190966
Printed all double excitations greater than 0.059432
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.1204480241 3.2775574616
2 0.2183369931 5.9412518067
3 0.2580489063 7.0218679356
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.273451910145837
@@ 3 2 -104.175562941158574
@@ 3 3 -104.135851027917653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6755 %
Double Excitation Contribution (+/-): 0.0248 % / 1.2997 %
||T1||/||T2|| : 8.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.806792 |
| 3 1 | 2 4 | 47 | | 0.540269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.024084 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.047258 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.042899 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.040114 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.047151 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.026362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9464 %
Double Excitation Contribution (+/-): 0.0180 % / 2.0356 %
||T1||/||T2|| : 6.9062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.554132 |
| 3 1 | 2 4 | 47 | | 0.739817 |
| 3 1 | 3 4 | 48 | | -0.274646 |
| 3 1 | 4 4 | 49 | | 0.218270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047167 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.045437 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030672 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.038772 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.042953 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.043006 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.050247 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054297 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.031583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1481 %
Double Excitation Contribution (+/-): 0.0290 % / 1.8228 %
||T1||/||T2|| : 7.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.327231 |
| 3 1 | 3 4 | 48 | | 0.922489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.027353 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.027449 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.064511 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.046662 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.032178 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.050251 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.048217 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.028891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027217
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.2689764209 7.3192207314
2 0.4059693285 11.0469873760
3 0.5149704188 14.0130579224
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.124923513406955
@@ 4 2 -103.987930605739578
@@ 4 3 -103.878929515477353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9051 %
Double Excitation Contribution : 14.0949 %
||T1||/||T2|| : 2.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.922161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.089809 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.105271 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.105271 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.122799 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.120596 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.107540 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.120581 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.112890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.185370
Printed all double excitations greater than 0.075086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3382 %
Double Excitation Contribution : 96.6618 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.169075 |
| 4 1 | 3 4 | 21 | | 0.060997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.493207 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.419939 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.419941 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.287894 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.209959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8690
Printed all single excitations greater than 0.036541
Printed all double excitations greater than 0.196633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9527 %
Double Excitation Contribution : 96.0473 %
||T1||/||T2|| : 0.2029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.093805 |
| 4 1 | 2 4 | 20 | | -0.115163 |
| 4 1 | 3 4 | 21 | | 0.131252 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.531802 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.528230 |
| 3 2 1 1 | 3 2 4 4 | 48 47 | 4372 | 0.299644 |
| 3 2 1 1 | 4 2 4 4 | 49 47 | 4373 | -0.217715 |
| 3 2 1 1 | 2 3 4 4 | 47 48 | 4465 | 0.299724 |
| 3 2 1 1 | 2 4 4 4 | 47 49 | 4559 | -0.217732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.039763
Printed all double excitations greater than 0.196007
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.2688270040 7.3151548922
2 0.3897105221 10.6045627474
3 0.4841166767 13.1734848916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.125072930251349
@@ 4 2 -104.004189412170959
@@ 4 3 -103.909783257583229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1141 %
Double Excitation Contribution (+/-): 0.0247 % / 1.8612 %
||T1||/||T2|| : 7.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.983859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.035976 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.062371 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.055591 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.057671 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.057808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1013 %
Double Excitation Contribution (+/-): 0.0885 % / 99.8102 %
||T1||/||T2|| : 0.0318
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 | 40 | | -0.017233 |
| 2 3 | 2 1 | 41 | | -0.013205 |
| 3 2 | 1 1 | 25 | | 0.017233 |
| 3 2 | 2 1 | 26 | | 0.013205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.492248 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.440306 |
| 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | 0.209856 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.440306 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.343393 |
| 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.209856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.006366
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0548 %
Double Excitation Contribution (+/-): 0.0626 % / 95.8826 %
||T1||/||T2|| : 0.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.148229 |
| 4 1 | 2 4 | 20 | | 0.065936 |
| 4 1 | 3 4 | 21 | | -0.115295 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.417389 |
| 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.410605 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.262709 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.417389 |
| 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.410605 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.262709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.040273
Printed all double excitations greater than 0.195903
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -104.3938999342650220
Iter. 1: Coupled cluster CC3 energy : -104.3990529170409047
Iter. 2: Coupled cluster CC3 energy : -104.3992515039614233
Iter. 3: Coupled cluster CC3 energy : -104.3994800586924896
Iter. 4: Coupled cluster CC3 energy : -104.3994708140190539
Iter. 5: Coupled cluster CC3 energy : -104.3994652331954285
Iter. 6: Coupled cluster CC3 energy : -104.3994647252889791
Iter. 7: Coupled cluster CC3 energy : -104.3994649767057297
Iter. 8: Coupled cluster CC3 energy : -104.3994646668782025
Iter. 9: Coupled cluster CC3 energy : -104.3994647409915757
Iter. 10: Coupled cluster CC3 energy : -104.3994647592350731
Iter. 11: Coupled cluster CC3 energy : -104.3994647686909616
CC3 energy converged to within 0.10D-07 is -104.399464768691
Final 2-norm of the CC vector function: 2.47591443D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3938999343
Total CC3 energy: -104.3994647687
+--------------------------------------------+
! 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: 20710
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= 0.226814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1249757334 3.4007626994
2 0.1954660890 5.3189028465
3 0.2246802681 6.1138610998
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.274489035256991
@@ 1 2 -104.203998679738561
@@ 1 3 -104.174784500586753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2181 %
Double Excitation Contribution : 10.7819 %
||T1||/||T2|| : 2.8766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.889763 |
| 1 1 | 3 4 | 87 | | 0.308576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149619 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125480 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127716 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114459 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126959 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188911
Printed all double excitations greater than 0.065672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7389 %
Double Excitation Contribution : 9.2611 %
||T1||/||T2|| : 3.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.925266 |
| 1 1 | 3 4 | 87 | | -0.194059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.127762 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.134368 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.111749 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.154942 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.075367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.190514
Printed all double excitations greater than 0.060864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7862 %
Double Excitation Contribution : 9.2138 %
||T1||/||T2|| : 3.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.276355 |
| 1 1 | 3 4 | 87 | | 0.718253 |
| 1 1 | 4 4 | 88 | | -0.501295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.126399 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.103259 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.096196 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.068800 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.068335 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.093842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190564
Printed all double excitations greater than 0.060708
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= 0.224680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124977 3.400801
2 0.195468 5.318948
3 0.224682 6.113901
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.174783035537871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2181 %
Double Excitation Contribution : 10.7819 %
||T1||/||T2|| : 2.8766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.889764 |
| 1 1 | 3 4 | 87 | | 0.308574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149619 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125481 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127716 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114459 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126959 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188911
Printed all double excitations greater than 0.065672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7389 %
Double Excitation Contribution : 9.2611 %
||T1||/||T2|| : 3.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.925266 |
| 1 1 | 3 4 | 87 | | -0.194057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.127763 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.134368 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.111749 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.154942 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.075367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.190514
Printed all double excitations greater than 0.060864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7862 %
Double Excitation Contribution : 9.2138 %
||T1||/||T2|| : 3.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.276358 |
| 1 1 | 3 4 | 87 | | 0.718253 |
| 1 1 | 4 4 | 88 | | -0.501295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.126399 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.103259 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.096196 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.068800 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.068335 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.093842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190564
Printed all double excitations greater than 0.060708
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= 0.195468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125005 3.401563
2 0.195494 5.319674
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.203970343704199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2300 %
Double Excitation Contribution : 10.7700 %
||T1||/||T2|| : 2.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.889819 |
| 1 1 | 3 4 | 87 | | 0.308608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149501 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125423 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127601 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114441 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126907 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188923
Printed all double excitations greater than 0.065635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7457 %
Double Excitation Contribution : 9.2543 %
||T1||/||T2|| : 3.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.925295 |
| 1 1 | 3 4 | 87 | | -0.194084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.127702 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.134321 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.111718 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.154900 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.075324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.190521
Printed all double excitations greater than 0.060842
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125067 3.403243
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.274397877749195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2650 %
Double Excitation Contribution : 10.7350 %
||T1||/||T2|| : 2.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.890010 |
| 1 1 | 3 4 | 87 | | 0.308629 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.149218 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.125271 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.127269 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.114248 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.126778 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.188960
Printed all double excitations greater than 0.065529
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.213926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1031636679 2.8072262043
2 0.1631602371 4.4398158993
3 0.2125943209 5.7849857482
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.296301100768432
@@ 1 2 -104.236304531599629
@@ 1 3 -104.186870447741811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.0411 % / 1.0658 %
||T1||/||T2|| : 9.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.866348 |
| 1 1 | 2 4 | 86 | | 0.227654 |
| 1 1 | 3 4 | 87 | | 0.334203 |
| 1 1 | 4 4 | 88 | | 0.210659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040189 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051240 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048244 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2365 %
Double Excitation Contribution (+/-): 0.0453 % / 1.7182 %
||T1||/||T2|| : 7.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.227632 |
| 1 1 | 2 4 | 86 | | 0.751541 |
| 1 1 | 3 4 | 87 | | -0.245955 |
| 1 1 | 4 4 | 88 | | 0.404105 |
| 1 1 | 6 4 | 90 | | -0.290627 |
| 1 1 | 7 4 | 91 | | 0.212121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.066276 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.044966 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031354 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.030442 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.029836 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043697 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031541 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.032555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1349 %
Double Excitation Contribution (+/-): 0.0598 % / 1.8053 %
||T1||/||T2|| : 7.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.506576 |
| 1 1 | 4 4 | 88 | | -0.791136 |
| 1 1 | 7 4 | 91 | | -0.293570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.030140 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.059564 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.071158 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041832 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.028788 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.036146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027313
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= 0.212594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103164 2.807232
2 0.163160 4.439822
3 0.212595 5.784994
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 -104.186870130743188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.0411 % / 1.0658 %
||T1||/||T2|| : 9.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.866348 |
| 1 1 | 2 4 | 86 | | 0.227653 |
| 1 1 | 3 4 | 87 | | 0.334204 |
| 1 1 | 4 4 | 88 | | 0.210658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040189 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051240 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048244 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2365 %
Double Excitation Contribution (+/-): 0.0453 % / 1.7182 %
||T1||/||T2|| : 7.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.227634 |
| 1 1 | 2 4 | 86 | | 0.751540 |
| 1 1 | 3 4 | 87 | | -0.245956 |
| 1 1 | 4 4 | 88 | | 0.404106 |
| 1 1 | 6 4 | 90 | | -0.290626 |
| 1 1 | 7 4 | 91 | | 0.212122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.066276 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.044966 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031354 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.030442 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.029836 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043697 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031541 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.032555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1349 %
Double Excitation Contribution (+/-): 0.0598 % / 1.8053 %
||T1||/||T2|| : 7.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.506576 |
| 1 1 | 4 4 | 88 | | -0.791137 |
| 1 1 | 7 4 | 91 | | -0.293570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.030140 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.059564 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.071158 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041832 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.028788 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.036146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027313
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= 0.163160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103175 2.807531
2 0.163185 4.440480
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.236280111084994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8938 %
Double Excitation Contribution (+/-): 0.0411 % / 1.0652 %
||T1||/||T2|| : 9.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.866335 |
| 1 1 | 2 4 | 86 | | 0.227697 |
| 1 1 | 3 4 | 87 | | 0.334192 |
| 1 1 | 4 4 | 88 | | 0.210675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040164 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051219 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048233 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2390 %
Double Excitation Contribution (+/-): 0.0452 % / 1.7158 %
||T1||/||T2|| : 7.4690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.227866 |
| 1 1 | 2 4 | 86 | | 0.751496 |
| 1 1 | 3 4 | 87 | | -0.246055 |
| 1 1 | 4 4 | 88 | | 0.404079 |
| 1 1 | 6 4 | 90 | | -0.290573 |
| 1 1 | 7 4 | 91 | | 0.212105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.066229 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.044932 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031344 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.030421 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.029805 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043675 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031504 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.032524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026541
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103208 2.808426
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.296256993333373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8966 %
Double Excitation Contribution (+/-): 0.0409 % / 1.0625 %
||T1||/||T2|| : 9.4671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.866359 |
| 1 1 | 2 4 | 86 | | 0.227690 |
| 1 1 | 3 4 | 87 | | 0.334202 |
| 1 1 | 4 4 | 88 | | 0.210650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040117 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051141 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048187 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.032042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021009
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.279482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1418511885 3.8599671921
2 0.2329086113 6.3377657089
3 0.2761444091 7.5142716147
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.257613580146696
@@ 2 2 -104.166556157355046
@@ 2 3 -104.123320359543740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3153 %
Double Excitation Contribution : 12.6847 %
||T1||/||T2|| : 2.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.863937 |
| 2 1 | 2 4 | 47 | | 0.352783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074088 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080669 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147503 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.135189 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148640 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.137189 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.186885
Printed all double excitations greater than 0.071231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6320 %
Double Excitation Contribution : 11.3680 %
||T1||/||T2|| : 2.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.364199 |
| 2 1 | 2 4 | 47 | | 0.851898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098841 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117330 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.076004 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.075779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188289
Printed all double excitations greater than 0.067433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2194 %
Double Excitation Contribution : 10.7806 %
||T1||/||T2|| : 2.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.932160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.092240 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.072757 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.116697 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.104369 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.139234 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.077270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.188912
Printed all double excitations greater than 0.065668
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= 0.276144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141854 3.860050
2 0.232911 6.337839
3 0.276148 7.514363
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.123316991657489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3153 %
Double Excitation Contribution : 12.6847 %
||T1||/||T2|| : 2.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.863939 |
| 2 1 | 2 4 | 47 | | 0.352779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074087 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080668 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147503 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.135189 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148640 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.137189 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.186885
Printed all double excitations greater than 0.071231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6320 %
Double Excitation Contribution : 11.3680 %
||T1||/||T2|| : 2.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.364196 |
| 2 1 | 2 4 | 47 | | 0.851899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098842 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117331 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.076003 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.075779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188289
Printed all double excitations greater than 0.067433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2194 %
Double Excitation Contribution : 10.7806 %
||T1||/||T2|| : 2.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.932160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.092240 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.072757 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.116697 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.104369 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.139234 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.077270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.188912
Printed all double excitations greater than 0.065668
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= 0.232911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141897 3.861202
2 0.232949 6.338859
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.166515967509397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3337 %
Double Excitation Contribution : 12.6663 %
||T1||/||T2|| : 2.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.864053 |
| 2 1 | 2 4 | 47 | | 0.352761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074007 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080624 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147360 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.135099 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148550 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.137124 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.186905
Printed all double excitations greater than 0.071180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6477 %
Double Excitation Contribution : 11.3523 %
||T1||/||T2|| : 2.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.364177 |
| 2 1 | 2 4 | 47 | | 0.851996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142783 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098794 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080838 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153750 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117279 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090183 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | -0.075942 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.075741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188306
Printed all double excitations greater than 0.067386
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141981 3.863507
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.257483496160248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3796 %
Double Excitation Contribution : 12.6204 %
||T1||/||T2|| : 2.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.864308 |
| 2 1 | 2 4 | 47 | | 0.352787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.073803 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080485 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.147035 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.134932 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.148262 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.136966 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.089226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186954
Printed all double excitations greater than 0.071050
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.258049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194155923 3.2494635635
2 0.2162583325 5.8846885733
3 0.2564095772 6.9772595215
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.280049176363931
@@ 2 2 -104.183206436226911
@@ 2 3 -104.143055191447999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3708 %
Double Excitation Contribution (+/-): 0.0268 % / 1.6025 %
||T1||/||T2|| : 7.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809867 |
| 2 1 | 2 4 | 47 | | 0.534348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052960 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047273 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045883 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051530 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5177 %
Double Excitation Contribution (+/-): 0.0195 % / 2.4628 %
||T1||/||T2|| : 6.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.540465 |
| 2 1 | 2 4 | 47 | | 0.749334 |
| 2 1 | 3 4 | 48 | | -0.268752 |
| 2 1 | 4 4 | 49 | | 0.217842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046552 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.046350 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.057067 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.058197 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.039290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7258 %
Double Excitation Contribution (+/-): 0.0313 % / 2.2429 %
||T1||/||T2|| : 6.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.316044 |
| 2 1 | 3 4 | 48 | | 0.924259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030178 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.071963 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051494 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.035739 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.056499 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.052798 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.035179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030161
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= 0.256410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119416 3.249471
2 0.216259 5.884698
3 0.256410 6.977265
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.143054971873227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3708 %
Double Excitation Contribution (+/-): 0.0268 % / 1.6025 %
||T1||/||T2|| : 7.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809866 |
| 2 1 | 2 4 | 47 | | 0.534348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052960 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047273 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045883 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051530 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5177 %
Double Excitation Contribution (+/-): 0.0195 % / 2.4628 %
||T1||/||T2|| : 6.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.540465 |
| 2 1 | 2 4 | 47 | | 0.749334 |
| 2 1 | 3 4 | 48 | | -0.268753 |
| 2 1 | 4 4 | 49 | | 0.217842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046552 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.046350 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.057068 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.058197 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.039290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7258 %
Double Excitation Contribution (+/-): 0.0313 % / 2.2429 %
||T1||/||T2|| : 6.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.316045 |
| 2 1 | 3 4 | 48 | | 0.924259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030179 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.071963 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051494 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.035739 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.056499 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.052798 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.035179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030161
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= 0.216259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119424 3.249692
2 0.216282 5.885343
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.183182396344804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3713 %
Double Excitation Contribution (+/-): 0.0268 % / 1.6019 %
||T1||/||T2|| : 7.7716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809837 |
| 2 1 | 2 4 | 47 | | 0.534390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027336 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052940 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047263 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045863 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051519 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5204 %
Double Excitation Contribution (+/-): 0.0194 % / 2.4601 %
||T1||/||T2|| : 6.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.540537 |
| 2 1 | 2 4 | 47 | | 0.749306 |
| 2 1 | 3 4 | 48 | | -0.268743 |
| 2 1 | 4 4 | 49 | | 0.217833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052128 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049049 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034203 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042014 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046504 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.046333 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.057020 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.058180 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | 0.039262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031493
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119477 3.251122
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.279988228055316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3778 %
Double Excitation Contribution (+/-): 0.0267 % / 1.5955 %
||T1||/||T2|| : 7.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809874 |
| 2 1 | 2 4 | 47 | | 0.534407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027242 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.052787 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047179 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.045793 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051454 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.032146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025473
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.279482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1418511885 3.8599671921
2 0.2329086113 6.3377657089
3 0.2761444091 7.5142716147
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.257613580146682
@@ 3 2 -104.166556157355046
@@ 3 3 -104.123320359543712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3153 %
Double Excitation Contribution : 12.6847 %
||T1||/||T2|| : 2.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.863937 |
| 3 1 | 2 4 | 47 | | 0.352783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074088 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080669 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147503 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.135189 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148640 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.137189 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.186885
Printed all double excitations greater than 0.071231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6320 %
Double Excitation Contribution : 11.3680 %
||T1||/||T2|| : 2.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.364199 |
| 3 1 | 2 4 | 47 | | 0.851898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098841 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117330 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.076004 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.075779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188289
Printed all double excitations greater than 0.067433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2194 %
Double Excitation Contribution : 10.7806 %
||T1||/||T2|| : 2.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.932160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.092240 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.072757 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.116697 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.104369 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.139234 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.077270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.188912
Printed all double excitations greater than 0.065668
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= 0.276144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141854 3.860050
2 0.232911 6.337839
3 0.276148 7.514363
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.123316991657461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3153 %
Double Excitation Contribution : 12.6847 %
||T1||/||T2|| : 2.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.863939 |
| 3 1 | 2 4 | 47 | | 0.352779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074087 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080668 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147503 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.135189 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148640 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.137189 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.186885
Printed all double excitations greater than 0.071231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6320 %
Double Excitation Contribution : 11.3680 %
||T1||/||T2|| : 2.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.364196 |
| 3 1 | 2 4 | 47 | | 0.851899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142918 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098842 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080932 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153837 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117331 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090265 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.076003 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.075779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188289
Printed all double excitations greater than 0.067433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2194 %
Double Excitation Contribution : 10.7806 %
||T1||/||T2|| : 2.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.932160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.083268 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.074182 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.092240 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.072757 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.116697 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.104369 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.139234 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.077270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.188912
Printed all double excitations greater than 0.065668
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= 0.232911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141897 3.861202
2 0.232949 6.338859
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.166515967509412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3337 %
Double Excitation Contribution : 12.6663 %
||T1||/||T2|| : 2.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.864053 |
| 3 1 | 2 4 | 47 | | 0.352761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.074007 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080624 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147360 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.135099 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148550 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.137124 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.186905
Printed all double excitations greater than 0.071180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6477 %
Double Excitation Contribution : 11.3523 %
||T1||/||T2|| : 2.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.364177 |
| 3 1 | 2 4 | 47 | | 0.851996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.142783 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.098794 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.080838 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.153750 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.117279 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.090183 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | -0.075942 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.075741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188306
Printed all double excitations greater than 0.067386
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141981 3.863507
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.257483496160233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3796 %
Double Excitation Contribution : 12.6204 %
||T1||/||T2|| : 2.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.864308 |
| 3 1 | 2 4 | 47 | | 0.352787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.073803 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.080485 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.147035 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.134932 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.148262 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.136966 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.089226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186954
Printed all double excitations greater than 0.071050
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.258049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194155923 3.2494635635
2 0.2162583325 5.8846885733
3 0.2564095772 6.9772595215
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.280049176363917
@@ 3 2 -104.183206436226911
@@ 3 3 -104.143055191447928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3708 %
Double Excitation Contribution (+/-): 0.0268 % / 1.6025 %
||T1||/||T2|| : 7.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809867 |
| 3 1 | 2 4 | 47 | | 0.534348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052960 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047273 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045883 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051530 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5177 %
Double Excitation Contribution (+/-): 0.0195 % / 2.4628 %
||T1||/||T2|| : 6.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.540465 |
| 3 1 | 2 4 | 47 | | 0.749334 |
| 3 1 | 3 4 | 48 | | -0.268752 |
| 3 1 | 4 4 | 49 | | 0.217842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046552 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.046350 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.057067 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.058197 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.039290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7258 %
Double Excitation Contribution (+/-): 0.0313 % / 2.2429 %
||T1||/||T2|| : 6.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.316044 |
| 3 1 | 3 4 | 48 | | 0.924259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030178 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.071963 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051494 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.035739 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.056499 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.052798 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.035179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030161
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= 0.256410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119416 3.249471
2 0.216259 5.884698
3 0.256410 6.977265
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.143054971873156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3708 %
Double Excitation Contribution (+/-): 0.0268 % / 1.6025 %
||T1||/||T2|| : 7.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809866 |
| 3 1 | 2 4 | 47 | | 0.534348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027328 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052960 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047273 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045883 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051530 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5177 %
Double Excitation Contribution (+/-): 0.0195 % / 2.4628 %
||T1||/||T2|| : 6.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.540465 |
| 3 1 | 2 4 | 47 | | 0.749334 |
| 3 1 | 3 4 | 48 | | -0.268753 |
| 3 1 | 4 4 | 49 | | 0.217842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052144 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049081 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034230 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042031 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046552 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.046350 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.057068 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.058197 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.039290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7258 %
Double Excitation Contribution (+/-): 0.0313 % / 2.2429 %
||T1||/||T2|| : 6.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.316045 |
| 3 1 | 3 4 | 48 | | 0.924259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.030179 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.071963 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051494 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.035739 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.056499 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.052798 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.035179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030161
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= 0.216259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119424 3.249692
2 0.216282 5.885343
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.183182396344804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3713 %
Double Excitation Contribution (+/-): 0.0268 % / 1.6019 %
||T1||/||T2|| : 7.7716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809837 |
| 3 1 | 2 4 | 47 | | 0.534390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027336 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052940 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047263 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045863 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051519 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5204 %
Double Excitation Contribution (+/-): 0.0194 % / 2.4601 %
||T1||/||T2|| : 6.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.540537 |
| 3 1 | 2 4 | 47 | | 0.749306 |
| 3 1 | 3 4 | 48 | | -0.268743 |
| 3 1 | 4 4 | 49 | | 0.217833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.052128 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049049 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.034203 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042014 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046504 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.046333 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.057020 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.058180 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | 0.039262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031493
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119477 3.251122
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.279988228055302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3778 %
Double Excitation Contribution (+/-): 0.0267 % / 1.5955 %
||T1||/||T2|| : 7.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809874 |
| 3 1 | 2 4 | 47 | | 0.534407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.027242 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.052787 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047179 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.045793 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051454 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.032146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025473
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.514970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2652249112 7.2171369600
2 0.3823940079 10.4054702678
3 0.4609885901 12.5441376412
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.134239857517798
@@ 4 2 -104.017070760818257
@@ 4 3 -103.938476178605526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1040 %
Double Excitation Contribution : 16.8960 %
||T1||/||T2|| : 2.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.906834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.104517 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.120532 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.120532 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.137310 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.129464 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113526 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128902 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.182323
Printed all double excitations greater than 0.082210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3384 %
Double Excitation Contribution : 96.6616 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.172873 |
| 4 1 | 3 4 | 21 | | 0.051613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.491226 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.422902 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.422903 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.295648 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.221296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8763
Printed all single excitations greater than 0.036542
Printed all double excitations greater than 0.196633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution : 99.9807 %
||T1||/||T2|| : 0.0139
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 | 40 | | 0.009251 |
| 2 3 | 3 1 | 42 | | 0.003008 |
| 3 2 | 1 1 | 25 | | -0.009249 |
| 3 2 | 3 1 | 27 | | -0.003007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.449110 |
| 3 2 1 1 | 3 1 4 4 | 48 46 | 4278 | 0.411153 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | 4279 | -0.277979 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.449101 |
| 3 2 1 1 | 1 3 4 4 | 46 48 | 4464 | -0.411155 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | 4558 | 0.278005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.002777
Printed all double excitations greater than 0.199981
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= 0.460989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265288 7.218843
2 0.382758 10.415374
3 0.461316 12.553040
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= 0.461316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265287 7.218833
2 0.382756 10.415315
3 0.461314 12.552987
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 -103.938150982128562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1477 %
Double Excitation Contribution : 16.8523 %
||T1||/||T2|| : 2.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.907076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.104220 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.120244 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.120244 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.137048 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.129333 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113484 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128852 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.182371
Printed all double excitations greater than 0.082103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3342 %
Double Excitation Contribution : 96.6658 %
||T1||/||T2|| : 0.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.172685 |
| 4 1 | 3 4 | 21 | | 0.051770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.491019 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.422837 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.422836 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.295681 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.221227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8761
Printed all single excitations greater than 0.036519
Printed all double excitations greater than 0.196638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0194 %
Double Excitation Contribution : 99.9806 %
||T1||/||T2|| : 0.0139
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 | 40 | | 0.009273 |
| 2 3 | 3 1 | 42 | | 0.003014 |
| 3 2 | 1 1 | 25 | | -0.009273 |
| 3 2 | 3 1 | 27 | | -0.003015 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.448978 |
| 3 2 1 1 | 3 1 4 4 | 48 46 | 4278 | 0.411268 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | 4279 | -0.278060 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.448979 |
| 3 2 1 1 | 1 3 4 4 | 46 48 | 4464 | -0.411268 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | 4558 | 0.278065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.002783
Printed all double excitations greater than 0.199981
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= 0.382756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265376 7.221236
2 0.383262 10.429102
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= 0.383262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265375 7.221222
2 0.383259 10.429015
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.016205499986086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2087 %
Double Excitation Contribution : 16.7913 %
||T1||/||T2|| : 2.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.907414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.103808 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.119844 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.119844 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.136694 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.129156 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113424 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128769 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.182438
Printed all double excitations greater than 0.081954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3291 %
Double Excitation Contribution : 96.6709 %
||T1||/||T2|| : 0.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.172438 |
| 4 1 | 3 4 | 21 | | 0.052017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.490740 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.422732 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.422733 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.295710 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.221113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8758
Printed all single excitations greater than 0.036492
Printed all double excitations greater than 0.196643
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265502 7.224673
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265502 7.224670
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.133963040846780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2921 %
Double Excitation Contribution : 16.7079 %
||T1||/||T2|| : 2.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.907872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.103286 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.119344 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.119344 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.136261 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.128880 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.113310 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.128565 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.118624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.182529
Printed all double excitations greater than 0.081751
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.484117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668976288 7.2626539218
2 0.3668048623 9.9812680384
3 0.4636903336 12.6176558220
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.132567139896651
@@ 4 2 -104.032659906379237
@@ 4 3 -103.935774435093009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6701 %
Double Excitation Contribution (+/-): 0.0269 % / 2.3031 %
||T1||/||T2|| : 6.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.981769 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043996 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069817 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.061203 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065512 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0801 %
Double Excitation Contribution (+/-): 0.0930 % / 99.8269 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.015188 |
| 2 3 | 2 1 | 41 | | -0.011996 |
| 3 2 | 1 1 | 25 | | 0.015188 |
| 3 2 | 2 1 | 26 | | 0.011996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.495588 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.447379 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.447379 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.353480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8784
Printed all single excitations greater than 0.005661
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9196 %
Double Excitation Contribution (+/-): 0.0680 % / 96.0124 %
||T1||/||T2|| : 0.2020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.156311 |
| 4 1 | 2 4 | 20 | | 0.055042 |
| 4 1 | 3 4 | 21 | | -0.104751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.423052 |
| 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.400255 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.264669 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.423052 |
| 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.400255 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.264669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.039596
Printed all double excitations greater than 0.196041
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= 0.463690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266902 7.262765
2 0.366942 9.984991
3 0.463812 12.620955
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= 0.463812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266902 7.262765
2 0.366941 9.984969
3 0.463811 12.620936
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.935653902459663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6703 %
Double Excitation Contribution (+/-): 0.0269 % / 2.3028 %
||T1||/||T2|| : 6.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.981770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043996 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069812 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.061202 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065512 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0803 %
Double Excitation Contribution (+/-): 0.0930 % / 99.8267 %
||T1||/||T2|| : 0.0284
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 | 40 | | -0.015215 |
| 2 3 | 2 1 | 41 | | -0.012008 |
| 3 2 | 1 1 | 25 | | 0.015215 |
| 3 2 | 2 1 | 26 | | 0.012008 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.495560 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.447365 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.447365 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.353445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8784
Printed all single excitations greater than 0.005669
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9192 %
Double Excitation Contribution (+/-): 0.0680 % / 96.0128 %
||T1||/||T2|| : 0.2020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.156273 |
| 4 1 | 2 4 | 20 | | 0.055037 |
| 4 1 | 3 4 | 21 | | -0.104781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.423030 |
| 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.400271 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.264682 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.423030 |
| 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.400271 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.264682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.039594
Printed all double excitations greater than 0.196042
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= 0.366941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266972 7.264677
2 0.367563 10.001895
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= 0.367563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266972 7.264674
2 0.367559 10.001790
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.031905735489275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6825 %
Double Excitation Contribution (+/-): 0.0268 % / 2.2907 %
||T1||/||T2|| : 6.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.981830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043825 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069562 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.061059 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065359 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197669
Printed all double excitations greater than 0.030446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0811 %
Double Excitation Contribution (+/-): 0.0931 % / 99.8258 %
||T1||/||T2|| : 0.0285
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 | 40 | | -0.015291 |
| 2 3 | 2 1 | 41 | | -0.012058 |
| 3 2 | 1 1 | 25 | | 0.015291 |
| 3 2 | 2 1 | 26 | | 0.012058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.495079 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.447082 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.447082 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.353282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8777
Printed all single excitations greater than 0.005696
Printed all double excitations greater than 0.199919
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267035 7.266386
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.132429993032787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6929 %
Double Excitation Contribution (+/-): 0.0267 % / 2.2804 %
||T1||/||T2|| : 6.5073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.981881 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.043666 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.069365 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.060946 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.065191 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.062958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030378
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.0930859297
Total MP2 energy: -104.3758338870
Total CC2 energy: -104.3780633817
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1319459 | 3.59043 | 28958.773 | 95.53 |
| ^1A1 | 2 | 0.2032644 | 5.53111 | 44611.389 | 96.91 |
| ^1A1 | 3 | 0.2289805 | 6.23088 | 50255.417 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1026102 | 2.79217 | 22520.345 | 99.61 |
| ^3A1 | 2 | 0.1653935 | 4.50058 | 36299.668 | 99.42 |
| ^3A1 | 3 | 0.2153839 | 5.86089 | 47271.309 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1512873 | 4.11674 | 33203.729 | 94.96 |
| ^1B1 | 2 | 0.2403310 | 6.53974 | 52746.546 | 95.51 |
| ^1B1 | 3 | 0.2845509 | 7.74302 | 62451.697 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1215449 | 3.30741 | 26676.025 | 99.53 |
| ^3B1 | 2 | 0.2213748 | 6.02391 | 48586.144 | 99.13 |
| ^3B1 | 3 | 0.2621466 | 7.13337 | 57534.520 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1512873 | 4.11674 | 33203.729 | 94.96 |
| ^1B2 | 2 | 0.2403310 | 6.53974 | 52746.546 | 95.51 |
| ^1B2 | 3 | 0.2845509 | 7.74302 | 62451.697 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1215449 | 3.30741 | 26676.025 | 99.53 |
| ^3B2 | 2 | 0.2213748 | 6.02391 | 48586.144 | 99.13 |
| ^3B2 | 3 | 0.2621466 | 7.13337 | 57534.520 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2802463 | 7.62589 | 61506.950 | 94.74 |
| ^1A2 | 2 | 0.5708405 | 15.53336 | 125285.004 | 0.54 |
| ^1A2 | 3 | 0.6265668 | 17.04975 | 137515.509 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2736177 | 7.44552 | 60052.148 | 99.47 |
| ^3A2 | 2 | 0.5700016 | 15.51053 | 125100.882 | 0.02 |
| ^3A2 | 3 | 0.6196987 | 16.86286 | 136008.138 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.2461175003
2 ^1A1 -104.1747989356
3 ^1A1 -104.1490828522
1 ^3A1 -104.2754531390
2 ^3A1 -104.2126699240
3 ^3A1 -104.1626794485
1 ^1B1 -104.2267760602
2 ^1B1 -104.1377324313
3 ^1B1 -104.0935125119
1 ^3B1 -104.2565184656
2 ^3B1 -104.1566886200
3 ^3B1 -104.1159168194
1 ^1B2 -104.2267760602
2 ^1B2 -104.1377324313
3 ^1B2 -104.0935125119
1 ^3B2 -104.2565184656
2 ^3B2 -104.1566886200
3 ^3B2 -104.1159168194
1 ^1A2 -104.0978170934
2 ^1A2 -103.8072228944
3 ^1A2 -103.7514966152
1 ^3A2 -104.1044456623
2 ^3A2 -103.8080618194
3 ^3A2 -103.7583647007
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3780633817
Total CCSD energy: -104.3938999343
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1277839 | 3.47718 | 28045.316 | 91.06 |
| ^1A1 | 2 | 0.1986824 | 5.40642 | 43605.741 | 92.20 |
| ^1A1 | 3 | 0.2268144 | 6.17193 | 49779.998 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1036172 | 2.81957 | 22741.348 | 99.08 |
| ^3A1 | 2 | 0.1642715 | 4.47005 | 36053.417 | 98.56 |
| ^3A1 | 3 | 0.2139259 | 5.82122 | 46951.308 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1452116 | 3.95141 | 31870.251 | 89.32 |
| ^1B1 | 2 | 0.2357559 | 6.41525 | 51742.447 | 90.51 |
| ^1B1 | 3 | 0.2794820 | 7.60509 | 61339.203 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1204480 | 3.27756 | 26435.285 | 98.68 |
| ^3B1 | 2 | 0.2183370 | 5.94125 | 47919.431 | 97.95 |
| ^3B1 | 3 | 0.2580489 | 7.02187 | 56635.188 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1452116 | 3.95141 | 31870.251 | 89.32 |
| ^1B2 | 2 | 0.2357559 | 6.41525 | 51742.447 | 90.51 |
| ^1B2 | 3 | 0.2794820 | 7.60509 | 61339.203 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1204480 | 3.27756 | 26435.285 | 98.68 |
| ^3B2 | 2 | 0.2183370 | 5.94125 | 47919.431 | 97.95 |
| ^3B2 | 3 | 0.2580489 | 7.02187 | 56635.188 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2689764 | 7.31922 | 59033.500 | 85.91 |
| ^1A2 | 2 | 0.4059693 | 11.04699 | 89099.968 | 3.34 |
| ^1A2 | 3 | 0.5149704 | 14.01306 | 113022.942 | 3.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2688270 | 7.31515 | 59000.707 | 98.11 |
| ^3A2 | 2 | 0.3897105 | 10.60456 | 85531.572 | 0.10 |
| ^3A2 | 3 | 0.4841167 | 13.17348 | 106251.328 | 4.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.2661160717
2 ^1A1 -104.1952175573
3 ^1A1 -104.1670855728
1 ^3A1 -104.2902827291
2 ^3A1 -104.2296284761
3 ^3A1 -104.1799740305
1 ^1B1 -104.2486883834
2 ^1B1 -104.1581439972
3 ^1B1 -104.1144179594
1 ^3B1 -104.2734519101
2 ^3B1 -104.1755629412
3 ^3B1 -104.1358510279
1 ^1B2 -104.2486883834
2 ^1B2 -104.1581439972
3 ^1B2 -104.1144179594
1 ^3B2 -104.2734519101
2 ^3B2 -104.1755629412
3 ^3B2 -104.1358510279
1 ^1A2 -104.1249235134
2 ^1A2 -103.9879306057
3 ^1A2 -103.8789295155
1 ^3A2 -104.1250729303
2 ^3A2 -104.0041894122
3 ^3A2 -103.9097832576
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3938999343
Total CC3 energy: -104.3994647687
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1250669 | 3.40324 | 27449.010 | 89.26 |
| ^1A1 | 2 | 0.1954944 | 5.31967 | 42906.066 | 90.75 |
| ^1A1 | 3 | 0.2246817 | 6.11390 | 49311.940 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1032078 | 2.80843 | 22651.488 | 98.90 |
| ^3A1 | 2 | 0.1631847 | 4.44048 | 35814.892 | 98.24 |
| ^3A1 | 3 | 0.2125946 | 5.78499 | 46659.129 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1419813 | 3.86351 | 31161.287 | 87.38 |
| ^1B1 | 2 | 0.2329488 | 6.33886 | 51126.352 | 88.65 |
| ^1B1 | 3 | 0.2761478 | 7.51436 | 60607.431 | 89.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1194765 | 3.25112 | 26222.069 | 98.38 |
| ^3B1 | 2 | 0.2162824 | 5.88534 | 47468.494 | 97.52 |
| ^3B1 | 3 | 0.2564098 | 6.97727 | 56275.445 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1419813 | 3.86351 | 31161.287 | 87.38 |
| ^1B2 | 2 | 0.2329488 | 6.33886 | 51126.352 | 88.65 |
| ^1B2 | 3 | 0.2761478 | 7.51436 | 60607.431 | 89.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1194765 | 3.25112 | 26222.069 | 98.38 |
| ^3B2 | 2 | 0.2162824 | 5.88534 | 47468.494 | 97.52 |
| ^3B2 | 3 | 0.2564098 | 6.97727 | 56275.445 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2655017 | 7.22467 | 58270.893 | 83.29 |
| ^1A2 | 2 | 0.3832593 | 10.42902 | 84115.686 | 3.33 |
| ^1A2 | 3 | 0.4613138 | 12.55299 | 101246.672 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2670348 | 7.26639 | 58607.358 | 97.69 |
| ^3A2 | 2 | 0.3675590 | 10.00179 | 80669.883 | 0.08 |
| ^3A2 | 3 | 0.4638109 | 12.62094 | 101794.718 | 3.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.2743978777
2 ^1A1 -104.2039703437
3 ^1A1 -104.1747830355
1 ^3A1 -104.2962569933
2 ^3A1 -104.2362801111
3 ^3A1 -104.1868701307
1 ^1B1 -104.2574834962
2 ^1B1 -104.1665159675
3 ^1B1 -104.1233169917
1 ^3B1 -104.2799882281
2 ^3B1 -104.1831823963
3 ^3B1 -104.1430549719
1 ^1B2 -104.2574834962
2 ^1B2 -104.1665159675
3 ^1B2 -104.1233169917
1 ^3B2 -104.2799882281
2 ^3B2 -104.1831823963
3 ^3B2 -104.1430549719
1 ^1A2 -104.1339630408
2 ^1A2 -104.0162055000
3 ^1A2 -103.9381509821
1 ^3A2 -104.1324299930
2 ^3A2 -104.0319057355
3 ^3A2 -103.9356539025
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12745.214 1281.577
Date and time (Linux) : Wed Oct 9 17:07:59 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 32 minutes 27 seconds
Total wall time used in DALTON: 21 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 17:07:59 2019
Host name : nazare079.cluster
Reference in New Issue View Git Blame Copy Permalink