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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 16:47:00 2019
Host name : nazare077.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 1.200
*******************************************************************
*********** 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 0.32363627 Isotope 1
3 : 0.00000000 0.00000000 -0.87636373 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 -0.8763637289
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.066131 0.000000 1.000000 0.000000
IC 2.066131 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 244601.66 MHz ( 8.159033 cm-1)
@ Nuclear repulsion energy : 22.500000000000 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 0.28363525 0.72092886 2.40475982
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 1.08 seconds
Total CPU time used in HERMIT: 1.11 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.394731 -3.158043 -1.247899 -0.404883 -0.177688
-0.105956
Huckel EWMO eigenvalues for symmetry : 2
-0.747648 -0.112352
Huckel EWMO eigenvalues for symmetry : 3
-0.747648 -0.112352
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:00 2019
Host name : nazare077.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 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -103.764867944 4.93D+00 -1.04D+02 4 1 1 0
Virial theorem: -V/T = 1.897609
@ MULPOP Li 0.60; F -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.653538034 1.12D+00 -8.89D-01 4 1 1 0
Virial theorem: -V/T = 1.938246
@ MULPOP Li 0.14; F -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.789633929 4.38D-01 -1.36D-01 4 1 1 0
Virial theorem: -V/T = 1.937007
@ MULPOP Li -0.06; F 0.06;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.868870682 4.00D-01 -7.92D-02 4 1 1 0
Virial theorem: -V/T = 1.946920
@ MULPOP Li -0.26; F 0.26;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.924899912 3.70D-01 -5.60D-02 4 1 1 0
Virial theorem: -V/T = 1.949840
@ MULPOP Li -0.34; F 0.34;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -104.989385748 3.20D-01 -6.45D-02 4 1 1 0
Virial theorem: -V/T = 1.956758
@ MULPOP Li -0.49; F 0.49;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.008147642 1.68D-01 -1.88D-02 4 1 1 0
Virial theorem: -V/T = 1.957315
@ MULPOP Li -0.56; F 0.56;
7 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 8 -105.015392163 4.05D-02 -7.24D-03 4 1 1 0
Virial theorem: -V/T = 1.957981
@ MULPOP Li -0.60; F 0.60;
-----------------------------------------------------------------------------
@ 9 -105.015532229 2.00D-02 -1.40D-04 4 1 1 0
Virial theorem: -V/T = 1.958404
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 10 -105.015567874 7.32D-03 -3.56D-05 4 1 1 0
Virial theorem: -V/T = 1.958606
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 11 -105.015573994 1.20D-03 -6.12D-06 4 1 1 0
Virial theorem: -V/T = 1.958555
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 12 -105.015574273 1.99D-04 -2.79D-07 4 1 1 0
Virial theorem: -V/T = 1.958556
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 13 -105.015574279 3.62D-05 -5.93D-09 4 1 1 0
Virial theorem: -V/T = 1.958553
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 14 -105.015574279 5.25D-06 -2.02D-10 4 1 1 0
Virial theorem: -V/T = 1.958553
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 15 -105.015574279 1.83D-06 -4.62D-12 4 1 1 0
Virial theorem: -V/T = 1.958553
@ MULPOP Li -0.61; F 0.61;
-----------------------------------------------------------------------------
@ 16 -105.015574279 4.21D-07 -2.27D-13 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -105.015574279494 4.21D-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 -26.69862602 -3.52945949 -1.56983865 -0.26051373 0.03442958
0.05856765 0.14503027 0.17727809 0.23270842 0.26200806
0.38700548 0.53688006 0.67444077 0.75640566 0.76649083
0.78110879 0.91187637 1.48561147 1.53198288 2.12648120
2.29731600 2.98132490 3.73864560 5.16879594
2 B1 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971
0.69061936 0.76098119 0.79585640 1.13123196 1.65316511
2.94480763 4.31949641 6.94758908 7.03774997 8.86229449
9.35119513
3 B2 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971
0.69061936 0.76098119 0.79585640 1.13123196 1.65316511
2.94480763 4.31949641 6.94758908 7.03774997 8.86229449
9.35119513
4 A2 0.23270842 0.67444077 0.78110879 2.29731600 6.87802461
8.68284627
E(LUMO) : 0.03442958 au (symmetry 1)
- E(HOMO) : -0.26051373 au (symmetry 1)
------------------------------------------
gap : 0.29494331 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.630 0.099
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.015574279494
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -127.515574279494
@ Final gradient norm: 0.000000421291
Date and time (Linux) : Wed Oct 9 16:47:00 2019
Host name : nazare077.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 -0.0016 -1.3841 0.1749 0.2936 -0.0619 -0.1479 0.0359
2 Li :s -0.0025 -2.8822 -1.0970 2.8161 -0.3726 -0.2001 1.4865
3 Li :s -0.0048 1.1861 0.5296 -1.7013 0.5266 1.6825 -1.6943
4 Li :s 0.0006 1.4961 0.5783 -1.6085 1.4396 2.5401 -1.1131
5 Li :pz -0.0083 -0.4876 -0.2359 3.3296 1.3939 2.9400 1.4036
6 Li :pz 0.0047 0.2628 0.1160 -1.7725 -1.0311 -1.2007 -2.6402
7 Li :pz 0.0031 0.1851 0.0921 -1.2780 0.5134 -1.7618 0.5352
8 Li :dxx 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138
9 Li :dyy 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138
10 Li :dzz -0.0000 0.0236 0.0040 0.0839 -0.0697 -0.2645 0.3493
11 Li :dxx 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580
12 Li :dyy 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580
13 Li :dzz 0.0007 0.0546 0.0106 -0.1039 -0.2006 -0.6193 -0.0747
14 Li :fxxz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699
15 Li :fyyz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699
16 Li :fzzz -0.0001 0.0004 0.0030 -0.0275 -0.0048 -0.0987 0.1084
17 F :s -0.9936 0.0116 -0.0241 0.0433 -0.0036 0.0048 0.0058
18 F :s 0.0191 -0.4378 -0.9691 0.4693 -0.0248 0.1128 0.1668
19 F :s -0.0087 0.0144 -0.0107 0.0279 0.0363 0.0379 0.0275
20 F :s 0.0044 0.2439 0.0377 -0.6329 -0.6449 -1.2813 0.0973
21 F :pz 0.0078 0.3773 -0.4006 -0.6148 -0.1236 -0.2840 -0.1970
22 F :pz -0.0048 -0.1345 0.0703 0.0577 0.0350 0.0753 0.0168
23 F :pz -0.0021 -0.0625 0.1036 -0.1239 0.1559 0.4947 -0.5647
26 F :dzz -0.0017 -0.0209 0.0073 0.0056 0.0044 0.0026 -0.0034
27 F :dxx -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253
28 F :dyy -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253
29 F :dzz -0.0027 -0.0170 -0.0070 0.0308 0.0173 -0.0040 0.0079
32 F :fzzz -0.0000 0.0171 -0.0025 -0.0122 -0.0001 -0.0010 -0.0006
Orbital 8 9 10 11 12 13 14
1 Li :s 0.5079 -0.0000 0.8055 0.4118 -0.6589 0.0000 1.5266
2 Li :s 4.1020 -0.0000 5.4195 0.4234 -4.4336 0.0000 9.9712
3 Li :s -4.3294 0.0000 -8.5923 -8.2878 4.0568 -0.0000 -26.3065
4 Li :s -4.2840 0.0000 -4.6119 -2.1481 3.2185 -0.0000 -7.1018
5 Li :pz -1.0431 0.0000 -3.1384 -3.3715 4.6484 -0.0000 -11.9872
6 Li :pz 1.4960 -0.0000 1.0336 0.6643 -4.5615 0.0000 5.9105
7 Li :pz -0.0488 -0.0000 1.4226 1.6559 -1.1436 0.0000 4.6660
8 Li :dxx 0.2317 -0.1153 0.6677 0.5798 0.1334 0.6078 2.3598
9 Li :dyy 0.2317 0.1153 0.6677 0.5798 0.1334 -0.6078 2.3598
10 Li :dzz 0.3840 0.0000 0.5650 1.2877 0.1505 -0.0000 2.7072
11 Li :dxx 0.8799 0.5771 0.7692 1.5652 -0.5504 -0.4001 2.3164
12 Li :dyy 0.8799 -0.5771 0.7692 1.5652 -0.5504 0.4001 2.3164
13 Li :dzz 0.5469 0.0000 1.6780 1.0971 -0.3654 -0.0000 2.7255
14 Li :fxxz -0.0190 0.0194 0.0938 0.1017 0.3452 0.2672 -0.0055
15 Li :fyyz -0.0190 -0.0194 0.0938 0.1017 0.3452 -0.2672 -0.0055
16 Li :fzzz 0.0061 0.0000 0.1913 0.3609 0.3289 -0.0000 0.7735
17 F :s 0.0200 -0.0000 0.0485 -0.0033 -0.0675 -0.0000 0.0234
18 F :s 0.0618 -0.0000 0.2360 -0.0396 -0.5381 -0.0000 0.0798
19 F :s -0.1028 0.0000 -0.0013 -0.1279 0.2577 0.0000 -0.2102
20 F :s 1.4444 -0.0000 2.0855 2.9801 -2.5412 0.0000 8.0954
21 F :pz -0.3933 0.0000 -0.3370 0.3500 -0.0235 -0.0000 0.1553
22 F :pz -0.0738 0.0000 -0.1437 -0.0297 0.0960 -0.0000 -0.2642
23 F :pz -0.8210 -0.0000 -1.3336 -1.8332 -0.0520 0.0000 -5.3840
24 F :dxx -0.0084 -0.0000 -0.0031 -0.0143 0.0272 0.0107 -0.0137
25 F :dyy -0.0084 0.0000 -0.0031 -0.0143 0.0272 -0.0107 -0.0137
26 F :dzz -0.0106 -0.0000 0.0035 -0.0026 0.0197 0.0000 -0.0199
27 F :dxx -0.0799 0.0140 -0.0125 -0.1316 0.2111 0.0129 -0.1966
28 F :dyy -0.0799 -0.0140 -0.0125 -0.1316 0.2111 -0.0129 -0.1966
29 F :dzz -0.0322 -0.0000 0.0848 -0.0092 0.1340 0.0000 0.0294
32 F :fzzz -0.0093 0.0000 -0.0142 -0.0081 0.0155 -0.0000 -0.0247
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000
2 Li :px 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000
3 Li :px 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000
4 Li :dxz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000
5 Li :dxz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 -0.0000
6 Li :fxxx 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041
7 Li :fxyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123
8 Li :fxzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000
9 F :px -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000
10 F :px -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000
11 F :px 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000
12 F :dxz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 -0.0000
13 F :dxz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 0.0000
14 F :fxxx 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004
15 F :fxyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012
16 F :fxzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000
Orbital 8 9 10 11
1 Li :px 0.4432 9.2028 20.2734 25.8452
2 Li :px 0.0633 -3.8488 -11.6102 -13.5772
3 Li :px -0.2558 -3.7997 -7.5130 -9.9121
4 Li :dxz -1.0289 1.1320 3.2697 2.8239
5 Li :dxz 0.5646 -0.4820 -0.5045 -0.4973
6 Li :fxxx -0.1906 -0.4347 -0.0998 -0.3991
7 Li :fxyy -0.1906 -0.4347 -0.0998 -0.3991
8 Li :fxzz 0.3696 -0.1786 0.7454 0.1027
9 F :px 0.0638 -0.3868 0.1132 0.6396
10 F :px -0.0322 -0.8596 0.7227 -0.7448
11 F :px 0.1524 -0.3205 -6.2529 -5.6576
12 F :dxz 0.0017 -0.0156 -0.0428 -0.0017
13 F :dxz -0.0409 0.0174 -0.1757 1.4958
14 F :fxxx 0.0007 0.0542 -0.0397 0.0576
15 F :fxyy 0.0007 0.0542 -0.0397 0.0576
16 F :fxzz 0.0067 0.0408 -0.0593 0.0032
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000
2 Li :py 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000
3 Li :py 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000
4 Li :dyz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000
5 Li :dyz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 0.0000
6 Li :fxxy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123
7 Li :fyyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041
8 Li :fyzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000
9 F :py -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000
10 F :py -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000
11 F :py 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000
12 F :dyz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 0.0000
13 F :dyz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 -0.0000
14 F :fxxy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012
15 F :fyyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004
16 F :fyzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000
Orbital 8 9 10 11
1 Li :py 0.4432 9.2028 20.2734 25.8452
2 Li :py 0.0633 -3.8488 -11.6102 -13.5772
3 Li :py -0.2558 -3.7997 -7.5130 -9.9121
4 Li :dyz -1.0289 1.1320 3.2697 2.8239
5 Li :dyz 0.5646 -0.4820 -0.5045 -0.4973
6 Li :fxxy -0.1906 -0.4347 -0.0998 -0.3991
7 Li :fyyy -0.1906 -0.4347 -0.0998 -0.3991
8 Li :fyzz 0.3696 -0.1786 0.7454 0.1027
9 F :py 0.0638 -0.3868 0.1132 0.6396
10 F :py -0.0322 -0.8596 0.7227 -0.7448
11 F :py 0.1524 -0.3205 -6.2529 -5.6576
12 F :dyz 0.0017 -0.0156 -0.0428 -0.0017
13 F :dyz -0.0409 0.0174 -0.1757 1.4958
14 F :fxxy 0.0007 0.0542 -0.0397 0.0576
15 F :fyyy 0.0007 0.0542 -0.0397 0.0576
16 F :fyzz 0.0067 0.0408 -0.0593 0.0032
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2307 -1.2157 -0.7675 -0.6201 -0.0496 -0.2322
2 Li :dxy 1.1542 0.8002 0.4510 0.2936 0.0356 0.1068
3 Li :fxyz 0.0389 -0.5343 0.8470 -0.2893 0.0423 -0.1121
4 F :dxy -0.0001 -0.0214 0.0040 0.0107 0.0530 -1.1787
5 F :dxy 0.0281 -0.0258 -0.0318 1.1099 -0.0527 0.7015
6 F :fxyz -0.0017 0.0049 0.0042 -0.0265 -0.9999 -0.0488
Total CPU time used in SIRIUS : 0.71 seconds
Total wall time used in SIRIUS : 0.11 seconds
Date and time (Linux) : Wed Oct 9 16:47:00 2019
Host name : nazare077.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 : -105.3439401822453618
Iter. 1: Coupled cluster CC2 energy : -105.3438535907876172
Iter. 2: Coupled cluster CC2 energy : -105.3489863039255852
Iter. 3: Coupled cluster CC2 energy : -105.3507687934364156
Iter. 4: Coupled cluster CC2 energy : -105.3505814102360176
Iter. 5: Coupled cluster CC2 energy : -105.3505151999953000
Iter. 6: Coupled cluster CC2 energy : -105.3505920661035304
Iter. 7: Coupled cluster CC2 energy : -105.3505886597903469
Iter. 8: Coupled cluster CC2 energy : -105.3505843150310000
Iter. 9: Coupled cluster CC2 energy : -105.3505848941933323
Iter. 10: Coupled cluster CC2 energy : -105.3505850939843356
Iter. 11: Coupled cluster CC2 energy : -105.3505852016802606
Iter. 12: Coupled cluster CC2 energy : -105.3505852279161559
Iter. 13: Coupled cluster CC2 energy : -105.3505852297733156
CC2 energy converged to within 0.10D-07 is -105.350585229773
Final 2-norm of the CC vector function: 2.79536461D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0155742795
Total MP2 energy: -105.3439401822
Total CC2 energy: -105.3505852298
+--------------------------------------------+
! 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 0.1518625551 4.1323903336
2 0.1718904088 4.6773759545
3 0.2113675499 5.7516036111
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.198722674683907
@@ 1 2 -105.178694821022063
@@ 1 3 -105.139217679827055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8551 %
Double Excitation Contribution : 7.1449 %
||T1||/||T2|| : 3.6050
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 | | 0.911961 |
| 1 1 | 4 4 | 88 | | 0.232086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.092324 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.142163 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.109551 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.110013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0455 %
Double Excitation Contribution : 3.9545 %
||T1||/||T2|| : 4.9282
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 | | 0.776809 |
| 1 1 | 3 4 | 87 | | 0.392992 |
| 1 1 | 4 4 | 88 | | 0.413254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.094414 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.042002 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.069989 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.040044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196006
Printed all double excitations greater than 0.039772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8479 %
Double Excitation Contribution : 5.1521 %
||T1||/||T2|| : 4.2907
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 | | 0.556237 |
| 1 1 | 3 4 | 87 | | -0.451340 |
| 1 1 | 4 4 | 88 | | -0.603912 |
| 1 1 | 7 4 | 91 | | 0.233923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.049042 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.124780 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.103553 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | -0.046119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194780
Printed all double excitations greater than 0.045396
--------------------------
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 0.0660582406 1.7975361643
2 0.1369837747 3.7275181228
3 0.2052655457 5.5855596287
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.284526989204991
@@ 1 2 -105.213601455115082
@@ 1 3 -105.145319684087227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6134 %
Double Excitation Contribution (+/-): 0.0834 % / 0.3031 %
||T1||/||T2|| : 16.0528
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 | | 0.593986 |
| 1 1 | 3 4 | 87 | | 0.480870 |
| 1 1 | 4 4 | 88 | | 0.510699 |
| 1 1 | 6 4 | 90 | | 0.223545 |
| 1 1 | 7 4 | 91 | | -0.277166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.017215 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.012642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.012435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8185 %
Double Excitation Contribution (+/-): 0.1171 % / 1.0644 %
||T1||/||T2|| : 9.1455
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 | | 0.883243 |
| 1 1 | 3 4 | 87 | | -0.395526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.057945 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.023337 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.043052 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.040659 |
| 1 1 1 1 | 11 1 4 4 | 95 85 | (-) 4550 | 0.022059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3621 %
Double Excitation Contribution (+/-): 0.1120 % / 1.5259 %
||T1||/||T2|| : 7.7494
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 | | 0.762643 |
| 1 1 | 3 4 | 87 | | -0.409026 |
| 1 1 | 4 4 | 88 | | -0.382659 |
| 1 1 | 7 4 | 91 | | 0.236473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.047363 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.052626 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.065227 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025596
*******************************************************************************
--------------------------
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 0.1535816962 4.1791705423
2 0.2447937505 6.6611767974
3 0.2871352467 7.8133475181
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.197003533595378
@@ 2 2 -105.105791479260986
@@ 2 3 -105.063449983076609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5327 %
Double Excitation Contribution : 7.4673 %
||T1||/||T2|| : 3.5202
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 | | 0.879552 |
| 2 1 | 2 4 | 47 | | -0.385307 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.082590 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.152902 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.110020 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.092960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.192388
Printed all double excitations greater than 0.054653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8785 %
Double Excitation Contribution : 7.1215 %
||T1||/||T2|| : 3.6114
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 | | 0.382065 |
| 2 1 | 2 4 | 47 | | 0.867284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.060142 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.120689 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.053645 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.113591 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082959 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.090410 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.054145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2786 %
Double Excitation Contribution : 6.7214 %
||T1||/||T2|| : 3.7253
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 | | 0.956188 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | 0.063638 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.128621 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.097376 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.106789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193162
Printed all double excitations greater than 0.051851
*******************************************************************************
--------------------------
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 0.1446276913 3.9355196746
2 0.2318878557 6.3099895346
3 0.2821692578 7.6782160875
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.205957538500314
@@ 2 2 -105.118697374091724
@@ 2 3 -105.068415971928047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6751 %
Double Excitation Contribution (+/-): 0.1085 % / 1.2164 %
||T1||/||T2|| : 8.6300
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 | | 0.846066 |
| 2 1 | 2 4 | 47 | | -0.498181 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.031361 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.058098 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.042857 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.044317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3067 %
Double Excitation Contribution (+/-): 0.1092 % / 1.5841 %
||T1||/||T2|| : 7.6195
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 | | 0.497545 |
| 2 1 | 2 4 | 47 | | 0.797481 |
| 2 1 | 3 4 | 48 | | -0.218706 |
| 2 1 | 4 4 | 49 | | -0.222613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.029053 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.053703 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.031609 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.035345 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.028233 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.052483 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.039880 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.035783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.1123 % / 1.1623 %
||T1||/||T2|| : 8.8010
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 | | 0.246916 |
| 2 1 | 3 4 | 48 | | 0.952481 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.031097 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.054668 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.043706 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.041327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022579
*******************************************************************************
--------------------------
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 0.1535816962 4.1791705423
2 0.2447937505 6.6611767974
3 0.2871352467 7.8133475181
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.197003533595378
@@ 3 2 -105.105791479261015
@@ 3 3 -105.063449983076595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5327 %
Double Excitation Contribution : 7.4673 %
||T1||/||T2|| : 3.5202
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 | | 0.879552 |
| 3 1 | 2 4 | 47 | | -0.385307 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.082590 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.152902 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.110020 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.092960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.192388
Printed all double excitations greater than 0.054653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8785 %
Double Excitation Contribution : 7.1215 %
||T1||/||T2|| : 3.6114
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 | | 0.382065 |
| 3 1 | 2 4 | 47 | | 0.867284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.060142 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.120689 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.053645 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.113591 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082959 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.090410 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.054145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2786 %
Double Excitation Contribution : 6.7214 %
||T1||/||T2|| : 3.7253
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 | | 0.956188 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | 0.063638 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.128621 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.097376 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.106789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193162
Printed all double excitations greater than 0.051851
*******************************************************************************
--------------------------
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 0.1446276913 3.9355196746
2 0.2318878557 6.3099895346
3 0.2821692578 7.6782160875
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.205957538500314
@@ 3 2 -105.118697374091738
@@ 3 3 -105.068415971928005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6751 %
Double Excitation Contribution (+/-): 0.1085 % / 1.2164 %
||T1||/||T2|| : 8.6300
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 | | 0.846066 |
| 3 1 | 2 4 | 47 | | -0.498181 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.031361 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.058098 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.042857 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.044317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3067 %
Double Excitation Contribution (+/-): 0.1092 % / 1.5841 %
||T1||/||T2|| : 7.6195
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 | | 0.497545 |
| 3 1 | 2 4 | 47 | | 0.797481 |
| 3 1 | 3 4 | 48 | | -0.218706 |
| 3 1 | 4 4 | 49 | | -0.222613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.029053 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.053703 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.031609 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.035345 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.028233 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.052483 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.039880 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.035783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.1123 % / 1.1623 %
||T1||/||T2|| : 8.8010
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 | | 0.246916 |
| 3 1 | 3 4 | 48 | | 0.952481 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.031097 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.054668 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.043706 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.041327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022579
*******************************************************************************
--------------------------
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 0.2868923914 7.8067390889
2 0.6007263416 16.3465952853
3 0.6598291802 17.9548653359
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.063692838388562
@@ 4 2 -104.749858888211847
@@ 4 3 -104.690756049553897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3701 %
Double Excitation Contribution : 6.6299 %
||T1||/||T2|| : 3.7528
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 | | 0.961826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.052126 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.068943 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.135036 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.053922 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.117776 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.084533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193256
Printed all double excitations greater than 0.051497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2434 %
Double Excitation Contribution : 99.7566 %
||T1||/||T2|| : 0.0494
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 | | -0.026875 |
| 4 1 | 2 4 | 20 | | 0.040191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.998637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009867
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4479 %
Double Excitation Contribution : 5.5521 %
||T1||/||T2|| : 4.1244
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 | | -0.964934 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 24 1 2 | 30 52 | 11620 | -0.075872 |
| 3 1 2 1 | 8 24 1 2 | 32 52 | 11622 | -0.083313 |
| 3 1 2 1 | 10 24 1 2 | 34 52 | 11624 | -0.051858 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.102985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047126
*******************************************************************************
--------------------------
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 0.2876603972 7.8276375909
2 0.6005192904 16.3409611355
3 0.6588324424 17.9277427198
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.062924832546457
@@ 4 2 -104.750065939412949
@@ 4 3 -104.691752787387060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6813 %
Double Excitation Contribution (+/-): 0.1123 % / 1.2065 %
||T1||/||T2|| : 8.6505
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 | | 0.987846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 22 1 2 | 5 50 | (-) 11487 | -0.023154 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.031374 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.059762 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.047191 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.044515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9980 %
||T1||/||T2|| : 0.0044
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 | | 0.003101 |
| 3 2 | 1 1 | 25 | | -0.003102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.999990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000887
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8430 %
Double Excitation Contribution (+/-): 0.0862 % / 1.0708 %
||T1||/||T2|| : 9.2428
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 | | -0.983518 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 2 | 29 52 | (-) 11619 | 0.023069 |
| 3 1 2 1 | 6 24 1 2 | 30 52 | (-) 11620 | 0.037040 |
| 3 1 2 1 | 8 24 1 2 | 32 52 | (-) 11622 | 0.034314 |
| 3 1 2 1 | 10 24 1 2 | 34 52 | (-) 11624 | 0.026784 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.041884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021513
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 : -105.3505852297733156
Iter. 1: Coupled cluster CCSD energy : -105.3481646810842420
Iter. 2: Coupled cluster CCSD energy : -105.3534113211309631
Iter. 3: Coupled cluster CCSD energy : -105.3549816537387471
Iter. 4: Coupled cluster CCSD energy : -105.3547896454991530
Iter. 5: Coupled cluster CCSD energy : -105.3548743104614545
Iter. 6: Coupled cluster CCSD energy : -105.3548831980726561
Iter. 7: Coupled cluster CCSD energy : -105.3548840714511954
Iter. 8: Coupled cluster CCSD energy : -105.3548804301130701
Iter. 9: Coupled cluster CCSD energy : -105.3548818207295170
Iter. 10: Coupled cluster CCSD energy : -105.3548806217230123
Iter. 11: Coupled cluster CCSD energy : -105.3548804958874570
Iter. 12: Coupled cluster CCSD energy : -105.3548804859678540
CCSD energy converged to within 0.10D-07 is -105.354880485968
Final 2-norm of the CC vector function: 2.30392659D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.3505852298
Total CCSD energy: -105.3548804860
+--------------------------------------------+
! 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 0.1508581210 4.1050582922
2 0.1705666359 4.6413542634
3 0.2095299559 5.7016001333
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.204022364948585
@@ 1 2 -105.184313850050060
@@ 1 3 -105.145350530076016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9039 %
Double Excitation Contribution : 11.0961 %
||T1||/||T2|| : 2.8306
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 | | 0.880685 |
| 1 1 | 4 4 | 88 | | 0.269114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.075401 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.166763 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.165856 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.127777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.188578
Printed all double excitations greater than 0.066622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2753 %
Double Excitation Contribution : 7.7247 %
||T1||/||T2|| : 3.4562
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 | | 0.790938 |
| 1 1 | 3 4 | 87 | | 0.371027 |
| 1 1 | 4 4 | 88 | | 0.353310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.127298 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.090931 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.128899 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.075981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192120
Printed all double excitations greater than 0.055587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5589 %
Double Excitation Contribution : 8.4411 %
||T1||/||T2|| : 3.2934
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 | | 0.487323 |
| 1 1 | 3 4 | 87 | | -0.461284 |
| 1 1 | 4 4 | 88 | | -0.616735 |
| 1 1 | 7 4 | 91 | | 0.247090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.136550 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.063437 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.063377 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.138827 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | -0.077932 |
| 1 1 1 1 | 4 4 4 4 | 88 88 | 3916 | -0.058843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191373
Printed all double excitations greater than 0.058107
--------------------------
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 0.0654566439 1.7811658854
2 0.1353836945 3.6839777280
3 0.2009473715 5.4680561310
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.289423842099922
@@ 1 2 -105.219496791423381
@@ 1 3 -105.153933114501214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5339 %
Double Excitation Contribution (+/-): 0.0759 % / 0.3902 %
||T1||/||T2|| : 14.6136
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 | | 0.591371 |
| 1 1 | 3 4 | 87 | | 0.488094 |
| 1 1 | 4 4 | 88 | | 0.507133 |
| 1 1 | 6 4 | 90 | | 0.225817 |
| 1 1 | 7 4 | 91 | | -0.279207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.018185 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.018824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0265 %
Double Excitation Contribution (+/-): 0.0722 % / 1.9013 %
||T1||/||T2|| : 7.0478
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 | | 0.877401 |
| 1 1 | 3 4 | 87 | | -0.389315 |
| 1 1 | 4 4 | 88 | | 0.204491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070824 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.045601 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.060999 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.053279 |
| 1 1 1 1 | 11 1 4 4 | 95 85 | (-) 4550 | 0.029498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9431 %
Double Excitation Contribution (+/-): 0.0506 % / 3.0063 %
||T1||/||T2|| : 5.6314
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 | | 0.752062 |
| 1 1 | 3 4 | 87 | | -0.398723 |
| 1 1 | 4 4 | 88 | | -0.396364 |
| 1 1 | 7 4 | 91 | | 0.239712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.045084 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.082135 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.103991 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.052741 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | -0.049190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
*******************************************************************************
--------------------------
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 0.1504818771 4.0948201746
2 0.2412254501 6.5640784030
3 0.2819229482 7.6715136614
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.204398608859975
@@ 2 2 -105.113655035899257
@@ 2 3 -105.072957537756281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8348 %
Double Excitation Contribution : 12.1652 %
||T1||/||T2|| : 2.6870
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 | | 0.845221 |
| 2 1 | 2 4 | 47 | | -0.397918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.081961 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.079502 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.168987 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.096663 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.158558 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.121549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.187440
Printed all double excitations greater than 0.069757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8352 %
Double Excitation Contribution : 12.1648 %
||T1||/||T2|| : 2.6871
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 | | 0.408495 |
| 2 1 | 2 4 | 47 | | 0.814197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.154316 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.105096 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.158597 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.110636 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.082769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.187441
Printed all double excitations greater than 0.069756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1764 %
Double Excitation Contribution : 11.8236 %
||T1||/||T2|| : 2.7309
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 | | 0.199914 |
| 2 1 | 3 4 | 48 | | 0.913827 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.171110 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.100614 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.156678 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.132288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.187805
Printed all double excitations greater than 0.068771
*******************************************************************************
--------------------------
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 0.1413591570 3.8465783334
2 0.2305046314 6.2723500870
3 0.2769363361 7.5358210432
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.213521328941667
@@ 2 2 -105.124375854574239
@@ 2 3 -105.077944149870518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6188 %
Double Excitation Contribution (+/-): 0.0575 % / 2.3237 %
||T1||/||T2|| : 6.4028
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 | | 0.834434 |
| 2 1 | 2 4 | 47 | | -0.505585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.033161 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.073365 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.040679 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.067378 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.057195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.0517 % / 2.5965 %
||T1||/||T2|| : 6.0631
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 | | 0.499236 |
| 2 1 | 2 4 | 47 | | 0.784273 |
| 2 1 | 3 4 | 48 | | -0.237564 |
| 2 1 | 4 4 | 49 | | -0.224708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.064161 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.051289 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.046864 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.056181 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.034682 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.056924 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3960 %
Double Excitation Contribution (+/-): 0.0632 % / 2.5408 %
||T1||/||T2|| : 6.1158
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 | | 0.276644 |
| 2 1 | 3 4 | 48 | | 0.939416 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.034943 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.081303 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.043778 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.076956 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.060066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032274
*******************************************************************************
--------------------------
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 0.1504818771 4.0948201746
2 0.2412254501 6.5640784030
3 0.2819229482 7.6715136614
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.204398608859975
@@ 3 2 -105.113655035899271
@@ 3 3 -105.072957537756295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8348 %
Double Excitation Contribution : 12.1652 %
||T1||/||T2|| : 2.6870
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 | | 0.845221 |
| 3 1 | 2 4 | 47 | | -0.397918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.081961 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.079502 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.168987 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.096663 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.158558 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.121549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.187440
Printed all double excitations greater than 0.069757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8352 %
Double Excitation Contribution : 12.1648 %
||T1||/||T2|| : 2.6871
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 | | 0.408495 |
| 3 1 | 2 4 | 47 | | 0.814197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.154316 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.105096 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.158597 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.110636 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.082769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.187441
Printed all double excitations greater than 0.069756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1764 %
Double Excitation Contribution : 11.8236 %
||T1||/||T2|| : 2.7309
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 | | 0.199914 |
| 3 1 | 3 4 | 48 | | 0.913827 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.171110 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.100614 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.156678 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.132288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.187805
Printed all double excitations greater than 0.068771
*******************************************************************************
--------------------------
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 0.1413591570 3.8465783334
2 0.2305046314 6.2723500870
3 0.2769363361 7.5358210432
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.213521328941667
@@ 3 2 -105.124375854574239
@@ 3 3 -105.077944149870547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6188 %
Double Excitation Contribution (+/-): 0.0575 % / 2.3237 %
||T1||/||T2|| : 6.4028
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 | | 0.834434 |
| 3 1 | 2 4 | 47 | | -0.505585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.033161 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.073365 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.040679 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.067378 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.057195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.0517 % / 2.5965 %
||T1||/||T2|| : 6.0631
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 | | 0.499236 |
| 3 1 | 2 4 | 47 | | 0.784273 |
| 3 1 | 3 4 | 48 | | -0.237564 |
| 3 1 | 4 4 | 49 | | -0.224708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.064161 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.051289 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.046864 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.056181 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.034682 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.056924 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3960 %
Double Excitation Contribution (+/-): 0.0632 % / 2.5408 %
||T1||/||T2|| : 6.1158
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 | | 0.276644 |
| 3 1 | 3 4 | 48 | | 0.939416 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.034943 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.081303 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.043778 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.076956 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.060066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032274
*******************************************************************************
--------------------------
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 0.2826191984 7.6904595929
2 0.5268197773 14.3354953690
3 0.6124568844 16.6657995926
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.072261287564132
@@ 4 2 -104.828060708685186
@@ 4 3 -104.742423601599683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7022 %
Double Excitation Contribution : 11.2978 %
||T1||/||T2|| : 2.8020
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 | | 0.937233 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.070113 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.175677 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.102394 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.168581 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.125730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.188364
Printed all double excitations greater than 0.067224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5098 %
Double Excitation Contribution : 96.4902 %
||T1||/||T2|| : 0.1907
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 | | -0.140272 |
| 4 1 | 2 4 | 20 | | 0.116963 |
| 4 1 | 3 4 | 21 | | 0.040754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.269310 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.324579 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.324579 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.357957 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.257363 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.279073 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.324287 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.352899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.037469
Printed all double excitations greater than 0.196459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7099 %
Double Excitation Contribution : 92.2901 %
||T1||/||T2|| : 0.2890
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 | | 0.208115 |
| 4 1 | 2 4 | 20 | | -0.170668 |
| 4 1 | 3 4 | 21 | | 0.065865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.373930 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.319987 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.319987 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.373221 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.416658 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | -0.260438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8956
Printed all single excitations greater than 0.055533
Printed all double excitations greater than 0.192135
*******************************************************************************
--------------------------
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 0.2815153143 7.6604213789
2 0.5484344534 14.9236606258
3 0.5606029341 15.2547818303
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.073365171648447
@@ 4 2 -104.806446032554419
@@ 4 3 -104.794277551819377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2734 %
Double Excitation Contribution (+/-): 0.0576 % / 2.6689 %
||T1||/||T2|| : 5.9730
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 | | 0.980839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.034153 |
| 4 1 1 1 | 5 22 1 2 | 5 50 | (-) 11487 | -0.033701 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034908 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.087403 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.050090 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.081575 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.064990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0496 %
Double Excitation Contribution (+/-): 0.1553 % / 99.7951 %
||T1||/||T2|| : 0.0223
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 | | 0.012147 |
| 2 3 | 2 1 | 41 | | -0.009243 |
| 3 2 | 1 1 | 25 | | -0.012147 |
| 3 2 | 2 1 | 26 | | 0.009243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.395486 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.445532 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.222579 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.445532 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.437635 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.222579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.004455
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4051 %
Double Excitation Contribution (+/-): 0.4705 % / 67.1244 %
||T1||/||T2|| : 0.6924
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 | | 0.462424 |
| 4 1 | 2 4 | 20 | | -0.331260 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.359512 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.328586 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.434981 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.424744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.113851
Printed all double excitations greater than 0.164432
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 : -105.3548804859678540
Iter. 1: Coupled cluster CC3 energy : -105.3647345485899791
Iter. 2: Coupled cluster CC3 energy : -105.3644475822587196
Iter. 3: Coupled cluster CC3 energy : -105.3654992631279015
Iter. 4: Coupled cluster CC3 energy : -105.3655465309883965
Iter. 5: Coupled cluster CC3 energy : -105.3654931808774222
Iter. 6: Coupled cluster CC3 energy : -105.3654813721016978
Iter. 7: Coupled cluster CC3 energy : -105.3654825961831705
Iter. 8: Coupled cluster CC3 energy : -105.3654802596450679
Iter. 9: Coupled cluster CC3 energy : -105.3654802775072881
Iter. 10: Coupled cluster CC3 energy : -105.3654794277244662
Iter. 11: Coupled cluster CC3 energy : -105.3654792247086363
Iter. 12: Coupled cluster CC3 energy : -105.3654792118959733
Iter. 13: Coupled cluster CC3 energy : -105.3654791752950217
Iter. 14: Coupled cluster CC3 energy : -105.3654791673544651
CC3 energy converged to within 0.10D-07 is -105.365479167354
Final 2-norm of the CC vector function: 1.72490707D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.3548804860
Total CC3 energy: -105.3654791674
+--------------------------------------------+
! 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= 0.209530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1424576636 3.8764702169
2 0.1615563876 4.3961729343
3 0.2033895427 5.5345109895
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.223021503789724
@@ 1 2 -105.203922779763232
@@ 1 3 -105.162089624697771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7024 %
Double Excitation Contribution : 16.2976 %
||T1||/||T2|| : 2.2663
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 | | 0.852442 |
| 1 1 | 4 4 | 88 | | 0.263771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090914 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206913 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210782 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.182978
Printed all double excitations greater than 0.080740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1975 %
Double Excitation Contribution : 11.8025 %
||T1||/||T2|| : 2.7336
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 | | 0.791543 |
| 1 1 | 3 4 | 87 | | 0.355580 |
| 1 1 | 4 4 | 88 | | 0.310861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.166120 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.131292 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.176103 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.099425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.187827
Printed all double excitations greater than 0.068710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7757 %
Double Excitation Contribution : 11.2243 %
||T1||/||T2|| : 2.8123
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 | | 0.401743 |
| 1 1 | 3 4 | 87 | | -0.484192 |
| 1 1 | 4 4 | 88 | | -0.634197 |
| 1 1 | 7 4 | 91 | | 0.251804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.155555 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.073117 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.072911 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.155984 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | -0.095269 |
| 1 1 1 1 | 4 4 4 4 | 88 88 | 3916 | -0.073893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.188442
Printed all double excitations greater than 0.067005
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= 0.203390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142470 3.876804
2 0.161574 4.396651
3 0.203399 5.534760
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.162080471663970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7024 %
Double Excitation Contribution : 16.2976 %
||T1||/||T2|| : 2.2662
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 | | 0.852451 |
| 1 1 | 4 4 | 88 | | 0.263749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090915 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206911 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210782 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.182978
Printed all double excitations greater than 0.080741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1970 %
Double Excitation Contribution : 11.8030 %
||T1||/||T2|| : 2.7336
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 | | 0.791575 |
| 1 1 | 3 4 | 87 | | 0.355539 |
| 1 1 | 4 4 | 88 | | 0.310861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.166128 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.131288 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.176112 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.099430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.187826
Printed all double excitations greater than 0.068711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7764 %
Double Excitation Contribution : 11.2236 %
||T1||/||T2|| : 2.8124
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 | | 0.401690 |
| 1 1 | 3 4 | 87 | | -0.484214 |
| 1 1 | 4 4 | 88 | | -0.634216 |
| 1 1 | 7 4 | 91 | | 0.251809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.155544 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.073108 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.072899 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.155977 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | -0.095266 |
| 1 1 1 1 | 4 4 4 4 | 88 88 | 3916 | -0.073894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.188442
Printed all double excitations greater than 0.067003
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= 0.161574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142577 3.879707
2 0.161724 4.400730
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= 0.161724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142576 3.879699
2 0.161723 4.400719
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.203755731267407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7562 %
Double Excitation Contribution : 16.2438 %
||T1||/||T2|| : 2.2707
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 | | 0.852805 |
| 1 1 | 4 4 | 88 | | 0.263627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090652 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206493 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210331 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.183037
Printed all double excitations greater than 0.080607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2319 %
Double Excitation Contribution : 11.7681 %
||T1||/||T2|| : 2.7382
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 | | 0.791976 |
| 1 1 | 3 4 | 87 | | 0.355234 |
| 1 1 | 4 4 | 88 | | 0.310993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.165880 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.131008 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.175746 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.099277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.187864
Printed all double excitations greater than 0.068609
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142625 3.881026
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.222854092310754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7831 %
Double Excitation Contribution : 16.2169 %
||T1||/||T2|| : 2.2730
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 | | 0.852960 |
| 1 1 | 4 4 | 88 | | 0.263634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.090550 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.206317 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.210103 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.146449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.183066
Printed all double excitations greater than 0.080541
--------------------------
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= 0.200947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0674486673 1.8353716016
2 0.1312013567 3.5701705254
3 0.1937859824 5.2731848225
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.298030500009531
@@ 1 2 -105.234277810677312
@@ 1 3 -105.171693184922077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4223 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4934 %
||T1||/||T2|| : 13.1186
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 | | 0.590517 |
| 1 1 | 3 4 | 87 | | 0.495161 |
| 1 1 | 4 4 | 88 | | 0.503405 |
| 1 1 | 6 4 | 90 | | 0.221969 |
| 1 1 | 7 4 | 91 | | -0.281449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.016000 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016365 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015819 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020338 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8614 %
Double Excitation Contribution (+/-): 0.0792 % / 3.0594 %
||T1||/||T2|| : 5.5553
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 | | 0.880199 |
| 1 1 | 3 4 | 87 | | -0.365733 |
| 1 1 | 4 4 | 88 | | 0.211841 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092280 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.061085 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.080827 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.064561 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.037538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2481 %
Double Excitation Contribution (+/-): 0.0536 % / 4.6982 %
||T1||/||T2|| : 4.4771
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 | | 0.742407 |
| 1 1 | 3 4 | 87 | | -0.405356 |
| 1 1 | 4 4 | 88 | | -0.394203 |
| 1 1 | 7 4 | 91 | | 0.238760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.054250 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.105515 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.134486 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.061208 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | -0.066618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043598
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= 0.193786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067452 1.835462
2 0.131202 3.570200
3 0.193788 5.273227
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.171691624182742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4223 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4934 %
||T1||/||T2|| : 13.1184
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 | | 0.590530 |
| 1 1 | 3 4 | 87 | | 0.495157 |
| 1 1 | 4 4 | 88 | | 0.503398 |
| 1 1 | 6 4 | 90 | | 0.221970 |
| 1 1 | 7 4 | 91 | | -0.281445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.016001 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016365 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015822 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020339 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8614 %
Double Excitation Contribution (+/-): 0.0792 % / 3.0594 %
||T1||/||T2|| : 5.5553
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 | | 0.880201 |
| 1 1 | 3 4 | 87 | | -0.365722 |
| 1 1 | 4 4 | 88 | | 0.211852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092280 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.061085 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.080827 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.064561 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.037537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2482 %
Double Excitation Contribution (+/-): 0.0536 % / 4.6982 %
||T1||/||T2|| : 4.4771
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 | | 0.742396 |
| 1 1 | 3 4 | 87 | | -0.405366 |
| 1 1 | 4 4 | 88 | | -0.394212 |
| 1 1 | 7 4 | 91 | | 0.238765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.054249 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.105515 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.134486 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.061208 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | -0.066618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043597
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= 0.131202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067502 1.836812
2 0.131304 3.572957
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= 0.131304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067502 1.836810
2 0.131304 3.572957
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.234175425099693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4241 %
Double Excitation Contribution (+/-): 0.0842 % / 0.4917 %
||T1||/||T2|| : 13.1396
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 | | 0.590596 |
| 1 1 | 3 4 | 87 | | 0.495119 |
| 1 1 | 4 4 | 88 | | 0.503388 |
| 1 1 | 6 4 | 90 | | 0.221956 |
| 1 1 | 7 4 | 91 | | -0.281388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.015916 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016297 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015781 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020302 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8790 %
Double Excitation Contribution (+/-): 0.0788 % / 3.0422 %
||T1||/||T2|| : 5.5714
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 | | 0.880253 |
| 1 1 | 3 4 | 87 | | -0.365867 |
| 1 1 | 4 4 | 88 | | 0.211805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.091967 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.060915 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.080545 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.064418 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.037425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035333
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067551 1.838164
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.297927885505786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0840 % / 0.4903 %
||T1||/||T2|| : 13.1572
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 | | 0.590667 |
| 1 1 | 3 4 | 87 | | 0.495130 |
| 1 1 | 4 4 | 88 | | 0.503357 |
| 1 1 | 6 4 | 90 | | 0.221959 |
| 1 1 | 7 4 | 91 | | -0.281317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.015869 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.016254 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.015749 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.020265 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.023358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015157
*******************************************************************************
--------------------------
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= 0.281923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1420799775 3.8661928565
2 0.2330294024 6.3410526005
3 0.2740456876 7.4571624976
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.223399189845267
@@ 2 2 -105.132449764969650
@@ 2 3 -105.091433479709053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2622 %
Double Excitation Contribution : 17.7378 %
||T1||/||T2|| : 2.1535
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 | | 0.815438 |
| 2 1 | 2 4 | 47 | | -0.389583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101527 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098964 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.205612 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.121166 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.197907 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139672 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.181397
Printed all double excitations greater than 0.084233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1243 %
Double Excitation Contribution : 17.8757 %
||T1||/||T2|| : 2.1434
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 | | 0.402287 |
| 2 1 | 2 4 | 47 | | 0.780122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189662 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131049 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195481 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126542 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088916 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.101480 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.089653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.181245
Printed all double excitations greater than 0.084559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0651 %
Double Excitation Contribution : 16.9349 %
||T1||/||T2|| : 2.2147
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 | | 0.228868 |
| 2 1 | 3 4 | 48 | | 0.878669 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.207932 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.124240 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.194966 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.148598 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | -0.087263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182280
Printed all double excitations greater than 0.082304
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= 0.274046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142099 3.866701
2 0.233047 6.341535
3 0.274063 7.457621
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.091416632555180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2699 %
Double Excitation Contribution : 17.7301 %
||T1||/||T2|| : 2.1541
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 | | 0.815484 |
| 2 1 | 2 4 | 47 | | -0.389584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101496 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098945 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.205554 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.121148 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.197864 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139644 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.181405
Printed all double excitations greater than 0.084214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1312 %
Double Excitation Contribution : 17.8688 %
||T1||/||T2|| : 2.1439
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 | | 0.402291 |
| 2 1 | 2 4 | 47 | | 0.780163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189623 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131028 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195438 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126522 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088904 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.101443 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.089621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.181253
Printed all double excitations greater than 0.084543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0649 %
Double Excitation Contribution : 16.9351 %
||T1||/||T2|| : 2.2147
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 | | 0.228852 |
| 2 1 | 3 4 | 48 | | 0.878672 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.207935 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.124243 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.194968 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.148598 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | -0.087266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182280
Printed all double excitations greater than 0.082305
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= 0.233047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142193 3.869273
2 0.233137 6.343972
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.132342486874492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3203 %
Double Excitation Contribution : 17.6797 %
||T1||/||T2|| : 2.1578
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 | | 0.815769 |
| 2 1 | 2 4 | 47 | | -0.389630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101299 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098774 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.205222 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.121053 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.197514 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139500 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.181461
Printed all double excitations greater than 0.084095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1808 %
Double Excitation Contribution : 17.8192 %
||T1||/||T2|| : 2.1475
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 | | 0.402332 |
| 2 1 | 2 4 | 47 | | 0.780438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189325 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130901 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195112 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126415 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088804 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.101246 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.089401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.181307
Printed all double excitations greater than 0.084426
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142401 3.874938
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142401 3.874927
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.223078216715905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4331 %
Double Excitation Contribution : 17.5669 %
||T1||/||T2|| : 2.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.816397 |
| 2 1 | 2 4 | 47 | | -0.389750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.100924 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098393 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.204510 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.120764 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.196722 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.139187 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | -0.084027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.181585
Printed all double excitations greater than 0.083826
*******************************************************************************
--------------------------
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= 0.276936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1358710647 3.6972397445
2 0.2245283123 6.1097261712
3 0.2708781149 7.3709684592
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.229608102655604
@@ 2 2 -105.140950855086018
@@ 2 3 -105.094601052433603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1780 %
Double Excitation Contribution (+/-): 0.0612 % / 3.7608 %
||T1||/||T2|| : 5.0164
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 | | 0.836257 |
| 2 1 | 2 4 | 47 | | -0.490192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044098 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039819 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.095333 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054575 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089890 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9424 %
Double Excitation Contribution (+/-): 0.0549 % / 4.0027 %
||T1||/||T2|| : 4.8626
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 | | 0.469810 |
| 2 1 | 2 4 | 47 | | 0.795423 |
| 2 1 | 3 4 | 48 | | -0.233902 |
| 2 1 | 4 4 | 49 | | -0.221622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.068137 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.043509 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.070990 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.049244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8290 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1016 %
||T1||/||T2|| : 4.7932
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 | | 0.284030 |
| 2 1 | 3 4 | 48 | | 0.930037 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.044506 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.105272 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.058914 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.101965 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.071734 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | 0.042512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040846
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= 0.270878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135872 3.697257
2 0.224529 6.109746
3 0.270879 7.370999
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.094599915014314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1780 %
Double Excitation Contribution (+/-): 0.0612 % / 3.7608 %
||T1||/||T2|| : 5.0164
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 | | 0.836262 |
| 2 1 | 2 4 | 47 | | -0.490184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044097 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039818 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.095334 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054576 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089891 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9424 %
Double Excitation Contribution (+/-): 0.0549 % / 4.0026 %
||T1||/||T2|| : 4.8626
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 | | 0.469798 |
| 2 1 | 2 4 | 47 | | 0.795428 |
| 2 1 | 3 4 | 48 | | -0.233909 |
| 2 1 | 4 4 | 49 | | -0.221624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.068135 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.043508 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.070989 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.049243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8289 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1016 %
||T1||/||T2|| : 4.7932
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 | | 0.284030 |
| 2 1 | 3 4 | 48 | | 0.930037 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | -0.044506 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.105272 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.058914 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.101965 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.071734 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | 0.042512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040846
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= 0.224529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135956 3.699560
2 0.224616 6.112106
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.140863414974490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1947 %
Double Excitation Contribution (+/-): 0.0610 % / 3.7443 %
||T1||/||T2|| : 5.0278
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 | | 0.836281 |
| 2 1 | 2 4 | 47 | | -0.490297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043978 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039720 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.095080 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054502 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089643 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution (+/-): 0.0548 % / 3.9871 %
||T1||/||T2|| : 4.8725
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 | | 0.470086 |
| 2 1 | 2 4 | 47 | | 0.795352 |
| 2 1 | 3 4 | 48 | | -0.233930 |
| 2 1 | 4 4 | 49 | | -0.221619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082395 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042656 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.068886 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056614 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.067978 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.043456 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.070806 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.049180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136116 3.703918
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136116 3.703917
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.229362723191358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2260 %
Double Excitation Contribution (+/-): 0.0608 % / 3.7133 %
||T1||/||T2|| : 5.0495
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 | | 0.836375 |
| 2 1 | 2 4 | 47 | | -0.490421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043759 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039497 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.094653 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.054311 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.089184 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.068412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038854
*******************************************************************************
--------------------------
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= 0.281923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1420799775 3.8661928565
2 0.2330294024 6.3410526005
3 0.2740456876 7.4571624976
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.223399189845267
@@ 3 2 -105.132449764969650
@@ 3 3 -105.091433479709039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2622 %
Double Excitation Contribution : 17.7378 %
||T1||/||T2|| : 2.1535
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 | | 0.815438 |
| 3 1 | 2 4 | 47 | | -0.389583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101527 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098964 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.205612 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.121166 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.197907 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139672 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.181397
Printed all double excitations greater than 0.084233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1243 %
Double Excitation Contribution : 17.8757 %
||T1||/||T2|| : 2.1434
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 | | 0.402287 |
| 3 1 | 2 4 | 47 | | 0.780122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189662 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131049 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195481 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126542 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088916 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.101480 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.089653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.181245
Printed all double excitations greater than 0.084559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0651 %
Double Excitation Contribution : 16.9349 %
||T1||/||T2|| : 2.2147
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 | | 0.228868 |
| 3 1 | 3 4 | 48 | | 0.878669 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.207932 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.124240 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.194966 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.148598 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | -0.087263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182280
Printed all double excitations greater than 0.082304
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= 0.274046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142099 3.866701
2 0.233047 6.341535
3 0.274063 7.457621
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.091416632555180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2699 %
Double Excitation Contribution : 17.7301 %
||T1||/||T2|| : 2.1541
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 | | 0.815484 |
| 3 1 | 2 4 | 47 | | -0.389584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101496 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098945 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.205554 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.121148 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.197864 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139644 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.181405
Printed all double excitations greater than 0.084214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1312 %
Double Excitation Contribution : 17.8688 %
||T1||/||T2|| : 2.1439
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 | | 0.402291 |
| 3 1 | 2 4 | 47 | | 0.780163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189623 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.131028 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195438 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126522 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088904 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.101443 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.089621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.181253
Printed all double excitations greater than 0.084543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0649 %
Double Excitation Contribution : 16.9351 %
||T1||/||T2|| : 2.2147
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 | | 0.228852 |
| 3 1 | 3 4 | 48 | | 0.878672 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.207935 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.124243 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.194968 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.148598 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | -0.087266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182280
Printed all double excitations greater than 0.082305
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= 0.233047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142193 3.869273
2 0.233137 6.343972
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.132342486874492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3203 %
Double Excitation Contribution : 17.6797 %
||T1||/||T2|| : 2.1578
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 | | 0.815769 |
| 3 1 | 2 4 | 47 | | -0.389630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.101299 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098774 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.205222 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.121053 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.197514 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139500 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.181461
Printed all double excitations greater than 0.084095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1808 %
Double Excitation Contribution : 17.8192 %
||T1||/||T2|| : 2.1475
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 | | 0.402332 |
| 3 1 | 2 4 | 47 | | 0.780438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.189325 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130901 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.195112 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.126415 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | -0.088804 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.101246 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.089401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.181307
Printed all double excitations greater than 0.084426
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142401 3.874938
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142401 3.874927
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.223078216715905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4331 %
Double Excitation Contribution : 17.5669 %
||T1||/||T2|| : 2.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.816397 |
| 3 1 | 2 4 | 47 | | -0.389750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.100924 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.098393 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.204510 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.120764 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.196722 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.139187 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | -0.084027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.181585
Printed all double excitations greater than 0.083826
*******************************************************************************
--------------------------
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= 0.276936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1358710647 3.6972397445
2 0.2245283123 6.1097261712
3 0.2708781149 7.3709684592
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.229608102655604
@@ 3 2 -105.140950855086032
@@ 3 3 -105.094601052433589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1780 %
Double Excitation Contribution (+/-): 0.0612 % / 3.7608 %
||T1||/||T2|| : 5.0164
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 | | 0.836257 |
| 3 1 | 2 4 | 47 | | -0.490192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044098 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039819 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.095333 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054575 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089890 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9424 %
Double Excitation Contribution (+/-): 0.0549 % / 4.0027 %
||T1||/||T2|| : 4.8626
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 | | 0.469810 |
| 3 1 | 2 4 | 47 | | 0.795423 |
| 3 1 | 3 4 | 48 | | -0.233902 |
| 3 1 | 4 4 | 49 | | -0.221622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.068137 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.043509 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.070990 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.049244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8290 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1016 %
||T1||/||T2|| : 4.7932
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 | | 0.284030 |
| 3 1 | 3 4 | 48 | | 0.930037 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.044506 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.105272 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.058914 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.101965 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.071734 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | 0.042512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040846
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= 0.270878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135872 3.697257
2 0.224529 6.109746
3 0.270879 7.370999
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.094599915014300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1780 %
Double Excitation Contribution (+/-): 0.0612 % / 3.7608 %
||T1||/||T2|| : 5.0164
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 | | 0.836262 |
| 3 1 | 2 4 | 47 | | -0.490184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.044097 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039818 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.095334 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054576 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089891 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9424 %
Double Excitation Contribution (+/-): 0.0549 % / 4.0026 %
||T1||/||T2|| : 4.8626
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 | | 0.469798 |
| 3 1 | 2 4 | 47 | | 0.795428 |
| 3 1 | 3 4 | 48 | | -0.233909 |
| 3 1 | 4 4 | 49 | | -0.221624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082582 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042701 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.069042 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056710 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.068135 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.043508 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.070989 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.049243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8289 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1016 %
||T1||/||T2|| : 4.7932
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 | | 0.284030 |
| 3 1 | 3 4 | 48 | | 0.930037 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | -0.044506 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.105272 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.058914 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.101965 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.071734 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | 0.042512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040846
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= 0.224529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135956 3.699560
2 0.224616 6.112106
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.140863414974504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1947 %
Double Excitation Contribution (+/-): 0.0610 % / 3.7443 %
||T1||/||T2|| : 5.0278
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 | | 0.836281 |
| 3 1 | 2 4 | 47 | | -0.490297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043978 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039720 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.095080 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054502 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089643 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution (+/-): 0.0548 % / 3.9871 %
||T1||/||T2|| : 4.8725
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 | | 0.470086 |
| 3 1 | 2 4 | 47 | | 0.795352 |
| 3 1 | 3 4 | 48 | | -0.233930 |
| 3 1 | 4 4 | 49 | | -0.221619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.082395 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.042656 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.068886 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.056614 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.067978 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.043456 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.070806 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.049180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136116 3.703918
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136116 3.703917
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.229362723191358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2260 %
Double Excitation Contribution (+/-): 0.0608 % / 3.7133 %
||T1||/||T2|| : 5.0495
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 | | 0.836375 |
| 3 1 | 2 4 | 47 | | -0.490421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.043759 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.039497 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.094653 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.054311 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.089184 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.068412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038854
*******************************************************************************
--------------------------
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= 0.612457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743470362 7.4653626097
2 0.4565085414 12.4222293147
3 0.5451043240 14.8330431961
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.091132131124297
@@ 4 2 -104.908970625973282
@@ 4 3 -104.820374843309921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3294 %
Double Excitation Contribution : 16.6706 %
||T1||/||T2|| : 2.2358
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 | | 0.908300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.088573 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.087019 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.218058 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.128554 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.211185 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.146778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.182570
Printed all double excitations greater than 0.081659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3938 %
Double Excitation Contribution : 96.6062 %
||T1||/||T2|| : 0.1874
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 | | -0.165278 |
| 4 1 | 2 4 | 20 | | 0.072927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.329239 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.371368 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.371368 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.378195 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.205646 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.240210 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.270576 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.308930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.036844
Printed all double excitations greater than 0.196577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9971 %
Double Excitation Contribution : 92.0029 %
||T1||/||T2|| : 0.2948
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 | | 0.263781 |
| 4 1 | 2 4 | 20 | | -0.098383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.406243 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.286394 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.286394 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.381082 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.454986 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | -0.268892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.056558
Printed all double excitations greater than 0.191836
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= 0.545104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274516 7.469955
2 0.458055 12.464317
3 0.546554 14.872477
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= 0.546554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274512 7.469862
2 0.458023 12.463440
3 0.546523 14.871647
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.818956193998531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4187 %
Double Excitation Contribution : 16.5813 %
||T1||/||T2|| : 2.2430
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 | | 0.908793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.088388 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.086593 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.217382 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.128361 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.210556 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.146492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.182668
Printed all double excitations greater than 0.081440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4368 %
Double Excitation Contribution : 96.5632 %
||T1||/||T2|| : 0.1887
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 | | -0.166200 |
| 4 1 | 2 4 | 20 | | 0.073733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.326625 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.369702 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.369702 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.377962 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.207746 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.241172 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.272455 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.310487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9099
Printed all single excitations greater than 0.037077
Printed all double excitations greater than 0.196533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0065 %
Double Excitation Contribution : 91.9935 %
||T1||/||T2|| : 0.2950
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 | | 0.263691 |
| 4 1 | 2 4 | 20 | | -0.098837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.404761 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.288194 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.288194 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.381464 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.453592 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | -0.268850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.056592
Printed all double excitations greater than 0.191826
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= 0.458023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274725 7.475661
2 0.459931 12.515362
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= 0.459931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274721 7.475549
2 0.459892 12.514287
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.905587563971977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5290 %
Double Excitation Contribution : 16.4710 %
||T1||/||T2|| : 2.2519
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 | | 0.909400 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.088144 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.086082 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.216558 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.128107 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.209768 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.146132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.182788
Printed all double excitations greater than 0.081169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4909 %
Double Excitation Contribution : 96.5091 %
||T1||/||T2|| : 0.1902
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 | | -0.167271 |
| 4 1 | 2 4 | 20 | | 0.074890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.323413 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.367619 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.367619 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.377728 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.210314 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.242312 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.274746 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.312495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9095
Printed all single excitations greater than 0.037368
Printed all double excitations greater than 0.196478
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275139 7.486910
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275138 7.486888
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.090341098434138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7368 %
Double Excitation Contribution : 16.2632 %
||T1||/||T2|| : 2.2691
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 | | 0.910545 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.087652 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.085116 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.215030 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.127635 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.208267 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.145437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.183016
Printed all double excitations greater than 0.080655
*******************************************************************************
--------------------------
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= 0.560603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2747084623 7.4751975137
2 0.4715825932 12.8324151294
3 0.5047517401 13.7349935318
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.090770705042956
@@ 4 2 -104.893896574187394
@@ 4 3 -104.860727427207493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6044 %
Double Excitation Contribution (+/-): 0.0629 % / 4.3328 %
||T1||/||T2|| : 4.6637
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 | | 0.972558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.047062 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.045266 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.113711 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.066616 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.108380 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.078093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0395 %
Double Excitation Contribution (+/-): 0.1193 % / 99.8412 %
||T1||/||T2|| : 0.0199
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 | | 0.010825 |
| 2 3 | 2 1 | 41 | | -0.008311 |
| 3 2 | 1 1 | 25 | | -0.010825 |
| 3 2 | 2 1 | 26 | | 0.008311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.429170 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.457936 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.211636 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.457936 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.426427 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.211636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.003976
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4534 %
Double Excitation Contribution (+/-): 0.4941 % / 59.0525 %
||T1||/||T2|| : 0.8242
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 | | 0.596815 |
| 4 1 | 2 4 | 20 | | -0.219220 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.338536 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.290058 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.418729 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.397784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.127206
Printed all double excitations greater than 0.154333
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= 0.504752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274822 7.478300
2 0.473061 12.872635
3 0.505522 13.755962
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= 0.505522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274822 7.478276
2 0.473041 12.872093
3 0.505512 13.755690
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.859966830527142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6292 %
Double Excitation Contribution (+/-): 0.0626 % / 4.3082 %
||T1||/||T2|| : 4.6775
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 | | 0.972683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.046948 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.045056 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.113339 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.066469 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.108016 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.077932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0394 %
Double Excitation Contribution (+/-): 0.1207 % / 99.8399 %
||T1||/||T2|| : 0.0199
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 | | 0.010802 |
| 2 3 | 2 1 | 41 | | -0.008305 |
| 3 2 | 1 1 | 25 | | -0.010802 |
| 3 2 | 2 1 | 26 | | 0.008305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.427772 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.457558 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.212101 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.457558 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.427061 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.212101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.003970
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3792 %
Double Excitation Contribution (+/-): 0.4943 % / 59.1265 %
||T1||/||T2|| : 0.8230
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 | | 0.595787 |
| 4 1 | 2 4 | 20 | | -0.220318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.338991 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.290481 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.418534 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.398229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.127089
Printed all double excitations greater than 0.154429
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= 0.473041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274884 7.479961
2 0.473870 12.894648
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= 0.473870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274884 7.479961
2 0.473849 12.894080
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.891630439056328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6422 %
Double Excitation Contribution (+/-): 0.0625 % / 4.2954 %
||T1||/||T2|| : 4.6848
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 | | 0.972750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.046914 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.044927 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.113135 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.066418 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.107822 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.077847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0393 %
Double Excitation Contribution (+/-): 0.1215 % / 99.8392 %
||T1||/||T2|| : 0.0198
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 | | 0.010792 |
| 2 3 | 2 1 | 41 | | -0.008296 |
| 3 2 | 1 1 | 25 | | -0.010792 |
| 3 2 | 2 1 | 26 | | 0.008296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.427000 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.457356 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | -0.212355 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.457356 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.427421 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.212355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.003967
Printed all double excitations greater than 0.199961
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275274 7.490575
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275274 7.490574
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.090205622231679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7226 %
Double Excitation Contribution (+/-): 0.0618 % / 4.2156 %
||T1||/||T2|| : 4.7306
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 | | 0.973158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.046493 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.044271 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.111968 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.065925 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.106616 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.077314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041364
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.0155742795
Total MP2 energy: -105.3439401822
Total CC2 energy: -105.3505852298
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1518626 | 4.13239 | 33329.978 | 92.86 |
| ^1A1 | 2 | 0.1718904 | 4.67738 | 37725.584 | 96.05 |
| ^1A1 | 3 | 0.2113675 | 5.75160 | 46389.815 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0660582 | 1.79754 | 14498.108 | 99.61 |
| ^3A1 | 2 | 0.1369838 | 3.72752 | 30064.463 | 98.82 |
| ^3A1 | 3 | 0.2052655 | 5.58556 | 45050.580 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1535817 | 4.17917 | 33707.286 | 92.53 |
| ^1B1 | 2 | 0.2447938 | 6.66118 | 53726.018 | 92.88 |
| ^1B1 | 3 | 0.2871352 | 7.81335 | 63018.902 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1446277 | 3.93552 | 31742.109 | 98.68 |
| ^3B1 | 2 | 0.2318879 | 6.30999 | 50893.501 | 98.31 |
| ^3B1 | 3 | 0.2821693 | 7.67822 | 61928.993 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1535817 | 4.17917 | 33707.286 | 92.53 |
| ^1B2 | 2 | 0.2447938 | 6.66118 | 53726.018 | 92.88 |
| ^1B2 | 3 | 0.2871352 | 7.81335 | 63018.902 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1446277 | 3.93552 | 31742.109 | 98.68 |
| ^3B2 | 2 | 0.2318879 | 6.30999 | 50893.501 | 98.31 |
| ^3B2 | 3 | 0.2821693 | 7.67822 | 61928.993 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2868924 | 7.80674 | 62965.601 | 93.37 |
| ^1A2 | 2 | 0.6007263 | 16.34660 | 131844.191 | 0.24 |
| ^1A2 | 3 | 0.6598292 | 17.95487 | 144815.765 | 94.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2876604 | 7.82764 | 63134.159 | 98.68 |
| ^3A2 | 2 | 0.6005193 | 16.34096 | 131798.749 | 0.00 |
| ^3A2 | 3 | 0.6588324 | 17.92774 | 144597.006 | 98.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1987226747
2 ^1A1 -105.1786948210
3 ^1A1 -105.1392176798
1 ^3A1 -105.2845269892
2 ^3A1 -105.2136014551
3 ^3A1 -105.1453196841
1 ^1B1 -105.1970035336
2 ^1B1 -105.1057914793
3 ^1B1 -105.0634499831
1 ^3B1 -105.2059575385
2 ^3B1 -105.1186973741
3 ^3B1 -105.0684159719
1 ^1B2 -105.1970035336
2 ^1B2 -105.1057914793
3 ^1B2 -105.0634499831
1 ^3B2 -105.2059575385
2 ^3B2 -105.1186973741
3 ^3B2 -105.0684159719
1 ^1A2 -105.0636928384
2 ^1A2 -104.7498588882
3 ^1A2 -104.6907560496
1 ^3A2 -105.0629248325
2 ^3A2 -104.7500659394
3 ^3A2 -104.6917527874
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.3505852298
Total CCSD energy: -105.3548804860
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1508581 | 4.10506 | 33109.530 | 88.90 |
| ^1A1 | 2 | 0.1705666 | 4.64135 | 37435.049 | 92.28 |
| ^1A1 | 3 | 0.2095300 | 5.70160 | 45986.509 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0654566 | 1.78117 | 14366.073 | 99.53 |
| ^3A1 | 2 | 0.1353837 | 3.68398 | 29713.286 | 98.03 |
| ^3A1 | 3 | 0.2009474 | 5.46806 | 44102.850 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1504819 | 4.09482 | 33026.954 | 87.83 |
| ^1B1 | 2 | 0.2412255 | 6.56408 | 52942.866 | 87.84 |
| ^1B1 | 3 | 0.2819229 | 7.67151 | 61874.935 | 88.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1413592 | 3.84658 | 31024.749 | 97.62 |
| ^3B1 | 2 | 0.2305046 | 6.27235 | 50589.919 | 97.35 |
| ^3B1 | 3 | 0.2769363 | 7.53582 | 60780.500 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1504819 | 4.09482 | 33026.954 | 87.83 |
| ^1B2 | 2 | 0.2412255 | 6.56408 | 52942.866 | 87.84 |
| ^1B2 | 3 | 0.2819229 | 7.67151 | 61874.935 | 88.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1413592 | 3.84658 | 31024.749 | 97.62 |
| ^3B2 | 2 | 0.2305046 | 6.27235 | 50589.919 | 97.35 |
| ^3B2 | 3 | 0.2769363 | 7.53582 | 60780.500 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2826192 | 7.69046 | 62027.744 | 88.70 |
| ^1A2 | 2 | 0.5268198 | 14.33550 | 115623.575 | 3.51 |
| ^1A2 | 3 | 0.6124569 | 16.66580 | 134418.748 | 7.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2815153 | 7.66042 | 61785.469 | 97.27 |
| ^3A2 | 2 | 0.5484345 | 14.92366 | 120367.448 | 0.05 |
| ^3A2 | 3 | 0.5606029 | 15.25478 | 123038.121 | 32.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2040223649
2 ^1A1 -105.1843138501
3 ^1A1 -105.1453505301
1 ^3A1 -105.2894238421
2 ^3A1 -105.2194967914
3 ^3A1 -105.1539331145
1 ^1B1 -105.2043986089
2 ^1B1 -105.1136550359
3 ^1B1 -105.0729575378
1 ^3B1 -105.2135213289
2 ^3B1 -105.1243758546
3 ^3B1 -105.0779441499
1 ^1B2 -105.2043986089
2 ^1B2 -105.1136550359
3 ^1B2 -105.0729575378
1 ^3B2 -105.2135213289
2 ^3B2 -105.1243758546
3 ^3B2 -105.0779441499
1 ^1A2 -105.0722612876
2 ^1A2 -104.8280607087
3 ^1A2 -104.7424236016
1 ^3A2 -105.0733651716
2 ^3A2 -104.8064460326
3 ^3A2 -104.7942775518
Total SCF energy: -105.0155742795
Total RSTAR energy: -105.3548804860
Total CC3 energy: -105.3654791674
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1426251 | 3.88103 | 31302.585 | 83.78 |
| ^1A1 | 2 | 0.1617234 | 4.40072 | 35494.191 | 88.23 |
| ^1A1 | 3 | 0.2033987 | 5.53476 | 44640.853 | 88.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0675513 | 1.83816 | 14825.793 | 99.43 |
| ^3A1 | 2 | 0.1313037 | 3.57296 | 28817.840 | 96.88 |
| ^3A1 | 3 | 0.1937875 | 5.27323 | 42531.449 | 95.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1424010 | 3.87493 | 31253.396 | 82.43 |
| ^1B1 | 2 | 0.2331367 | 6.34397 | 51167.587 | 82.18 |
| ^1B1 | 3 | 0.2740625 | 7.45762 | 60149.773 | 83.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1361164 | 3.70392 | 29874.106 | 96.23 |
| ^3B1 | 2 | 0.2246158 | 6.11211 | 49297.459 | 95.96 |
| ^3B1 | 3 | 0.2708793 | 7.37100 | 59451.124 | 95.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1424010 | 3.87493 | 31253.396 | 82.43 |
| ^1B2 | 2 | 0.2331367 | 6.34397 | 51167.587 | 82.18 |
| ^1B2 | 3 | 0.2740625 | 7.45762 | 60149.773 | 83.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1361164 | 3.70392 | 29874.106 | 96.23 |
| ^3B2 | 2 | 0.2246158 | 6.11211 | 49297.459 | 95.96 |
| ^3B2 | 3 | 0.2708793 | 7.37100 | 59451.124 | 95.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2751381 | 7.48689 | 60385.826 | 83.74 |
| ^1A2 | 2 | 0.4598916 | 12.51429 | 100934.539 | 3.49 |
| ^1A2 | 3 | 0.5465230 | 14.87165 | 119947.927 | 8.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2752735 | 7.49057 | 60415.559 | 95.72 |
| ^3A2 | 2 | 0.4738487 | 12.89408 | 103997.774 | 0.04 |
| ^3A2 | 3 | 0.5055123 | 13.75569 | 110947.133 | 40.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2228540923
2 ^1A1 -105.2037557313
3 ^1A1 -105.1620804717
1 ^3A1 -105.2979278855
2 ^3A1 -105.2341754251
3 ^3A1 -105.1716916242
1 ^1B1 -105.2230782167
2 ^1B1 -105.1323424869
3 ^1B1 -105.0914166326
1 ^3B1 -105.2293627232
2 ^3B1 -105.1408634150
3 ^3B1 -105.0945999150
1 ^1B2 -105.2230782167
2 ^1B2 -105.1323424869
3 ^1B2 -105.0914166326
1 ^3B2 -105.2293627232
2 ^3B2 -105.1408634150
3 ^3B2 -105.0945999150
1 ^1A2 -105.0903410984
2 ^1A2 -104.9055875640
3 ^1A2 -104.8189561940
1 ^3A2 -105.0902056222
2 ^3A2 -104.8916304391
3 ^3A2 -104.8599668305
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15051.474 1515.296
Date and time (Linux) : Wed Oct 9 17:12:16 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 10 minutes 53 seconds
Total wall time used in DALTON: 25 minutes 16 seconds
Date and time (Linux) : Wed Oct 9 17:12:16 2019
Host name : nazare077.cluster
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