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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:57:01 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.26969689 Isotope 1
3 : 0.00000000 0.00000000 -0.73030311 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7303031074
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.434813 0.000000 1.000000 0.000000
IC 1.434813 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 352226.39 MHz ( 11.749008 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.23636271 0.60077405 2.00396652
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.20 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.412946 -3.312766 -1.172966 -0.311519 -0.173064
-0.105938
Huckel EWMO eigenvalues for symmetry : 2
-0.749063 -0.110937
Huckel EWMO eigenvalues for symmetry : 3
-0.749063 -0.110937
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:57:01 2019
Host name : nazare087.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
-Implicit frozen core calculation
-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 0.37 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -101.573783973 7.16D+00 -1.02D+02 4 1 1 0
Virial theorem: -V/T = 1.868424
@ MULPOP Li 0.43; F -0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.616326863 2.29D+00 -2.04D+00 4 1 1 0
Virial theorem: -V/T = 1.965419
@ MULPOP Li -0.60; F 0.60;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -103.966399516 7.86D-01 -3.50D-01 4 1 1 0
Virial theorem: -V/T = 1.940879
@ MULPOP Li -0.56; F 0.56;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.051024392 3.46D-01 -8.46D-02 4 1 1 0
Virial theorem: -V/T = 1.948852
@ MULPOP Li -0.73; F 0.73;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.084211148 1.56D-01 -3.32D-02 4 1 1 0
Virial theorem: -V/T = 1.946536
@ MULPOP Li -0.70; F 0.70;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -104.092346576 4.59D-02 -8.14D-03 4 1 1 0
Virial theorem: -V/T = 1.946370
@ MULPOP Li -0.69; F 0.69;
-----------------------------------------------------------------------------
@ 7 -104.093030478 1.21D-02 -6.84D-04 4 1 1 0
Virial theorem: -V/T = 1.946580
@ MULPOP Li -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 8 -104.093082581 3.73D-03 -5.21D-05 4 1 1 0
Virial theorem: -V/T = 1.946418
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 9 -104.093085857 5.23D-04 -3.28D-06 4 1 1 0
Virial theorem: -V/T = 1.946441
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 10 -104.093085927 1.23D-04 -6.97D-08 4 1 1 0
Virial theorem: -V/T = 1.946434
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 11 -104.093085929 3.99D-05 -2.41D-09 4 1 1 0
Virial theorem: -V/T = 1.946434
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 12 -104.093085930 4.42D-06 -2.17D-10 4 1 1 0
Virial theorem: -V/T = 1.946433
@ MULPOP Li -0.71; F 0.71;
-----------------------------------------------------------------------------
@ 13 -104.093085930 7.62D-07 -6.76D-12 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -104.093085929687 7.62D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -27.01753200 -4.24823188 -1.71975609 -0.24925478 0.01800074
0.07179659 0.12697621 0.20597681 0.22687382 0.27602918
0.44065113 0.50358156 0.63569439 0.66797565 0.75921376
0.76734464 0.91183113 1.38452197 1.49497786 2.16018361
2.40446334 2.95106321 3.65790677 4.64727465
2 B1 -1.38199238 0.03575873 0.13319844 0.22202270 0.43581428
0.62279430 0.74827964 0.77649729 1.10954248 1.56421402
2.94054806 4.19320344 6.64212212 6.83530646 8.62764815
9.21189132
3 B2 -1.38199238 0.03575873 0.13319844 0.22202270 0.43581428
0.62279430 0.74827964 0.77649729 1.10954248 1.56421402
2.94054806 4.19320344 6.64212212 6.83530646 8.62764815
9.21189132
4 A2 0.22687382 0.63569439 0.76734464 2.16018361 6.63198426
8.44202049
E(LUMO) : 0.01800074 au (symmetry 1)
- E(HOMO) : -0.24925478 au (symmetry 1)
------------------------------------------
gap : 0.26725552 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.571 0.096
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.093085929687
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -131.093085929687
@ Final gradient norm: 0.000000762106
Date and time (Linux) : Wed Oct 9 16:57:01 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0017 -1.8066 0.2360 0.2389 -0.0629 -0.3070 0.4324
2 Li :s 0.0036 -5.0995 -0.3900 1.0997 -0.6426 -1.9580 2.2137
3 Li :s -0.0054 2.1478 0.1631 -0.8371 1.3076 4.8767 -3.3836
4 Li :s -0.0023 2.6585 0.2031 -0.7460 1.7204 3.7019 -2.9107
5 Li :pz -0.0074 -0.3025 -0.2265 2.6555 1.2401 2.8606 -2.6560
6 Li :pz 0.0044 0.1657 0.1122 -1.3501 -0.6710 -0.7593 3.1408
7 Li :pz 0.0027 0.1139 0.0886 -1.0259 0.3557 -2.0332 -0.0349
8 Li :dxx 0.0002 0.1104 0.0105 -0.0795 -0.1531 -0.5355 0.2719
9 Li :dyy 0.0002 0.1104 0.0105 -0.0795 -0.1531 -0.5355 0.2719
10 Li :dzz -0.0004 0.0857 -0.0026 0.0325 -0.2046 -0.6463 0.2172
11 Li :dxx 0.0005 0.0754 0.0043 -0.0434 -0.3173 -0.8076 0.5544
12 Li :dyy 0.0005 0.0754 0.0043 -0.0434 -0.3173 -0.8076 0.5544
13 Li :dzz 0.0004 0.0816 0.0094 -0.0652 -0.2172 -0.8493 0.8201
14 Li :fxxz -0.0000 0.0039 0.0060 -0.0384 -0.0085 -0.0819 -0.0321
15 Li :fyyz -0.0000 0.0039 0.0060 -0.0384 -0.0085 -0.0819 -0.0321
16 Li :fzzz -0.0002 0.0011 0.0040 -0.0267 -0.0214 -0.1417 -0.0051
17 F :s -0.9926 0.0397 -0.0299 0.0249 -0.0063 -0.0063 0.0148
18 F :s 0.0203 -0.4168 -0.9478 0.3551 -0.0430 0.0547 -0.0835
19 F :s -0.0099 -0.0122 -0.0136 0.0340 0.0328 0.0299 -0.0730
20 F :s 0.0033 0.2236 0.0614 -0.5751 -0.8623 -2.0841 1.4846
21 F :pz 0.0163 0.4709 -0.5506 -0.2321 -0.0927 -0.0947 -0.0745
22 F :pz -0.0097 -0.1054 0.0835 0.0866 0.0389 0.0930 -0.0982
23 F :pz -0.0040 -0.1283 0.1523 0.0270 0.3271 0.9778 -0.3411
24 F :dxx -0.0010 0.0078 -0.0069 -0.0010 0.0018 0.0021 -0.0100
25 F :dyy -0.0010 0.0078 -0.0069 -0.0010 0.0018 0.0021 -0.0100
26 F :dzz -0.0021 -0.0369 0.0128 0.0106 0.0051 0.0013 0.0031
27 F :dxx -0.0032 0.0129 -0.0171 0.0145 0.0266 0.0312 -0.0677
28 F :dyy -0.0032 0.0129 -0.0171 0.0145 0.0266 0.0312 -0.0677
29 F :dzz -0.0023 -0.0259 -0.0012 0.0242 0.0180 -0.0082 -0.0185
32 F :fzzz -0.0001 0.0115 -0.0038 -0.0084 -0.0003 0.0012 -0.0037
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2024 -0.0000 -1.2197 0.0342 -1.2114 -0.0000 -2.1589
2 Li :s 1.8678 -0.0000 -7.2139 1.9673 -8.5609 -0.0000 -13.8521
3 Li :s -3.2746 0.0000 17.2386 6.7881 8.8088 0.0000 39.3315
4 Li :s -1.8550 0.0000 6.5995 0.1215 5.6760 0.0000 9.8708
5 Li :pz 2.1442 0.0000 2.8903 4.7465 5.9059 0.0000 14.2713
6 Li :pz -1.0037 -0.0000 0.0454 -2.6951 -5.2098 -0.0000 -6.4416
7 Li :pz -0.8667 -0.0000 -1.6770 -1.7455 -1.6123 -0.0000 -5.7226
8 Li :dxx 0.1702 -0.0978 -1.3822 -0.5229 -0.2857 -0.6228 -3.5366
9 Li :dyy 0.1702 0.0978 -1.3822 -0.5229 -0.2857 0.6228 -3.5366
10 Li :dzz 0.5860 0.0000 -1.8929 -1.4084 0.1419 -0.0000 -4.2115
11 Li :dxx 0.7512 0.5648 -2.0394 -1.3572 -0.7218 0.4275 -3.5577
12 Li :dyy 0.7512 -0.5648 -2.0394 -1.3572 -0.7218 -0.4275 -3.5577
13 Li :dzz -0.1328 -0.0000 -2.2448 -0.6651 -0.9414 -0.0000 -3.8051
14 Li :fxxz -0.0046 0.0312 -0.1646 0.0709 0.2365 -0.2423 -0.3893
15 Li :fyyz -0.0046 -0.0312 -0.1646 0.0709 0.2365 0.2423 -0.3893
16 Li :fzzz 0.0051 0.0000 -0.3653 -0.1977 0.3119 -0.0000 -0.8068
17 F :s -0.0099 -0.0000 -0.0472 0.0178 -0.1171 0.0000 -0.0535
18 F :s 0.0401 -0.0000 -0.2823 0.1174 -0.7192 0.0000 -0.0396
19 F :s -0.0678 0.0000 0.0253 0.1795 0.1820 -0.0000 0.1440
20 F :s 0.8735 -0.0000 -4.7388 -3.3855 -3.4602 -0.0000 -12.4594
21 F :pz -0.2361 0.0000 0.2545 -0.5186 0.0702 0.0000 -0.1955
22 F :pz 0.0179 0.0000 0.0991 -0.0407 0.2495 -0.0000 0.4172
23 F :pz -0.8639 -0.0000 2.7440 1.4288 0.3553 0.0000 6.5774
24 F :dxx -0.0020 0.0003 0.0067 0.0202 0.0203 -0.0114 0.0101
25 F :dyy -0.0020 -0.0003 0.0067 0.0202 0.0203 0.0114 0.0101
26 F :dzz -0.0092 0.0000 -0.0141 0.0030 0.0103 -0.0000 -0.0014
27 F :dxx -0.0519 0.0169 0.0577 0.1777 0.1600 -0.0241 0.1636
28 F :dyy -0.0519 -0.0169 0.0577 0.1777 0.1600 0.0241 0.1636
29 F :dzz -0.0473 0.0000 -0.0583 0.0771 0.0978 -0.0000 -0.0595
32 F :fzzz -0.0040 0.0000 0.0175 0.0042 0.0125 0.0000 0.0214
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -1.2559 -0.0648 0.5459 2.5648 -3.0908 -2.4212 -0.0000
2 Li :px 0.6561 0.3042 -2.2073 -1.1119 3.7564 2.1222 0.0000
3 Li :px 0.4816 -1.1078 0.9811 -1.0794 0.4744 0.6719 0.0000
4 Li :dxz -0.1121 0.0477 0.1012 0.4184 0.2009 -1.4992 -0.0000
5 Li :dxz 0.0304 -0.1115 -0.2481 -1.1538 -0.2368 0.8328 -0.0000
6 Li :fxxx 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 -0.2041
7 Li :fxyy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 0.6122
8 Li :fxzz -0.0011 -0.0192 0.0624 -0.0514 -0.1795 -0.5533 -0.0000
9 F :px -1.0881 0.0885 0.1803 0.0055 0.3890 0.0824 0.0000
10 F :px -0.0052 -0.0122 0.0577 -0.0833 -0.0817 0.1448 -0.0000
11 F :px 0.4093 -0.0429 -0.1330 -0.4052 -0.0817 0.8284 0.0000
12 F :dxz 0.0342 -0.0031 -0.0049 -0.0061 -0.0086 -0.0251 -0.0000
13 F :dxz 0.0489 -0.0013 -0.0055 0.0197 0.0088 -0.1413 0.0000
14 F :fxxx 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 -0.0007
15 F :fxyy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 0.0021
16 F :fxzz -0.0197 0.0027 -0.0029 -0.0009 0.0193 0.0152 0.0000
Orbital 8 9 10 11
1 Li :px -1.0542 10.0703 -24.1586 35.7806
2 Li :px 0.3923 -4.1547 13.6223 -18.7388
3 Li :px 0.4511 -4.1731 9.0057 -13.7353
4 Li :dxz 0.7522 1.0620 -3.1808 3.1370
5 Li :dxz -0.4339 -0.4699 0.6186 -0.5868
6 Li :fxxx 0.1885 -0.4717 0.1549 -0.5512
7 Li :fxyy 0.1885 -0.4717 0.1549 -0.5512
8 Li :fxzz -0.4721 -0.2911 -0.5081 -0.1100
9 F :px -0.0271 -0.4088 -0.1204 0.7228
10 F :px 0.0580 -0.9158 -0.3524 -1.1634
11 F :px 0.0319 -0.2946 6.4082 -7.1386
12 F :dxz -0.0015 -0.0064 0.0437 0.0280
13 F :dxz 0.0358 0.0360 0.1195 1.7122
14 F :fxxx -0.0023 0.0559 0.0223 0.0756
15 F :fxyy -0.0023 0.0559 0.0223 0.0756
16 F :fxzz -0.0072 0.0327 0.0617 -0.0380
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -1.2559 -0.0648 0.5459 2.5648 -3.0908 -2.4212 0.0000
2 Li :py 0.6561 0.3042 -2.2073 -1.1119 3.7564 2.1222 -0.0000
3 Li :py 0.4816 -1.1078 0.9811 -1.0794 0.4744 0.6719 -0.0000
4 Li :dyz -0.1121 0.0477 0.1012 0.4184 0.2009 -1.4992 0.0000
5 Li :dyz 0.0304 -0.1115 -0.2481 -1.1538 -0.2368 0.8328 0.0000
6 Li :fxxy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 0.6122
7 Li :fyyy 0.0226 -0.0210 0.0565 -0.0294 -0.2531 -0.0486 -0.2041
8 Li :fyzz -0.0011 -0.0192 0.0624 -0.0514 -0.1795 -0.5533 0.0000
9 F :py -1.0881 0.0885 0.1803 0.0055 0.3890 0.0824 -0.0000
10 F :py -0.0052 -0.0122 0.0577 -0.0833 -0.0817 0.1448 0.0000
11 F :py 0.4093 -0.0429 -0.1330 -0.4052 -0.0817 0.8284 -0.0000
12 F :dyz 0.0342 -0.0031 -0.0049 -0.0061 -0.0086 -0.0251 0.0000
13 F :dyz 0.0489 -0.0013 -0.0055 0.0197 0.0088 -0.1413 0.0000
14 F :fxxy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 0.0021
15 F :fyyy 0.0037 0.0010 -0.0038 0.0055 0.0078 -0.0129 -0.0007
16 F :fyzz -0.0197 0.0027 -0.0029 -0.0009 0.0193 0.0152 -0.0000
Orbital 8 9 10 11
1 Li :py -1.0542 10.0703 -24.1586 35.7806
2 Li :py 0.3923 -4.1547 13.6223 -18.7388
3 Li :py 0.4511 -4.1731 9.0057 -13.7353
4 Li :dyz 0.7522 1.0620 -3.1808 3.1370
5 Li :dyz -0.4339 -0.4699 0.6186 -0.5868
6 Li :fxxy 0.1885 -0.4717 0.1549 -0.5512
7 Li :fyyy 0.1885 -0.4717 0.1549 -0.5512
8 Li :fyzz -0.4721 -0.2911 -0.5081 -0.1100
9 F :py -0.0271 -0.4088 -0.1204 0.7228
10 F :py 0.0580 -0.9158 -0.3524 -1.1634
11 F :py 0.0319 -0.2946 6.4082 -7.1386
12 F :dyz -0.0015 -0.0064 0.0437 0.0280
13 F :dyz 0.0358 0.0360 0.1195 1.7122
14 F :fxxy -0.0023 0.0559 0.0223 0.0756
15 F :fyyy -0.0023 0.0559 0.0223 0.0756
16 F :fyzz -0.0072 0.0327 0.0617 -0.0380
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.1957 1.2456 -0.6968 -0.6978 0.0305 -0.2583
2 Li :dxy 1.1296 -0.8550 0.3980 0.3400 -0.0255 0.1220
3 Li :fxyz 0.0623 0.4847 0.8736 -0.2598 -0.0596 -0.1001
4 F :dxy 0.0005 0.0228 0.0030 0.0212 -0.0798 -1.1779
5 F :dxy 0.0339 0.0481 -0.0383 1.1067 0.0842 0.7140
6 F :fxyz -0.0022 -0.0075 0.0062 -0.0366 0.9985 -0.0709
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.11 seconds
Date and time (Linux) : Wed Oct 9 16:57:01 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -27.0175
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.2482
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -104.3013931409932695
Iter. 1: Coupled cluster CC2 energy : -104.3013692256162130
Iter. 2: Coupled cluster CC2 energy : -104.3029008414715264
Iter. 3: Coupled cluster CC2 energy : -104.3031503179016113
Iter. 4: Coupled cluster CC2 energy : -104.3031180175618005
Iter. 5: Coupled cluster CC2 energy : -104.3031275243225053
Iter. 6: Coupled cluster CC2 energy : -104.3031375076101028
Iter. 7: Coupled cluster CC2 energy : -104.3031367563519467
Iter. 8: Coupled cluster CC2 energy : -104.3031366129801114
Iter. 9: Coupled cluster CC2 energy : -104.3031366309651560
Iter. 10: Coupled cluster CC2 energy : -104.3031365557888535
Iter. 11: Coupled cluster CC2 energy : -104.3031365471923380
CC2 energy converged to within 0.10D-07 is -104.303136547192
Final 2-norm of the CC vector function: 4.96424860D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.0930859297
Total MP2 energy: -104.3013931410
Total CC2 energy: -104.3031365472
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1319183521 3.5896809635
2 0.2030222684 5.5245169482
3 0.2288280429 6.2267277936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.171218195085942
@@ 1 2 -104.100114278807482
@@ 1 3 -104.074308504282996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5550 %
Double Excitation Contribution : 4.4450 %
||T1||/||T2|| : 4.6365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.920269 |
| 1 1 | 3 2 | 31 | | 0.319023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.114238 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077970 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.088265 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.074086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9340 %
Double Excitation Contribution : 3.0660 %
||T1||/||T2|| : 5.6228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.949341 |
| 1 1 | 3 2 | 31 | | -0.215072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.076921 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.090659 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.038757 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.079061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2859 %
Double Excitation Contribution : 3.7141 %
||T1||/||T2|| : 5.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.297520 |
| 1 1 | 2 2 | 30 | | 0.222653 |
| 1 1 | 3 2 | 31 | | 0.720086 |
| 1 1 | 4 2 | 32 | | -0.513601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.098277 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.050830 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.061948 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.050138 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.059508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196251
Printed all double excitations greater than 0.038544
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1023519688 2.7851387464
2 0.1651989697 4.4952926359
3 0.2152282528 5.8566586810
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.200784578438274
@@ 1 2 -104.137937577480812
@@ 1 3 -104.087908294348907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6188 %
Double Excitation Contribution (+/-): 0.0361 % / 0.3451 %
||T1||/||T2|| : 16.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.852770 |
| 1 1 | 2 2 | 30 | | 0.254351 |
| 1 1 | 3 2 | 31 | | 0.331082 |
| 1 1 | 4 2 | 32 | | 0.238763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.023284 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.024367 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.027388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4355 %
Double Excitation Contribution (+/-): 0.0448 % / 0.5197 %
||T1||/||T2|| : 13.2725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.305600 |
| 1 1 | 2 2 | 30 | | 0.715723 |
| 1 1 | 3 2 | 31 | | -0.277054 |
| 1 1 | 4 2 | 32 | | 0.409723 |
| 1 1 | 6 2 | 34 | | -0.286704 |
| 1 1 | 7 2 | 35 | | 0.218877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.040351 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.022410 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.015030 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.026617 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.016115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4627 %
Double Excitation Contribution (+/-): 0.0509 % / 0.4864 %
||T1||/||T2|| : 13.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.531257 |
| 1 1 | 4 2 | 32 | | -0.779364 |
| 1 1 | 7 2 | 35 | | -0.295635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.019064 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.027033 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.031623 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.026533 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.017962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014661
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1511263960 4.1123584256
2 0.2402042332 6.5362896788
3 0.2843116198 7.7365127229
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.152010151199164
@@ 2 2 -104.062932313980269
@@ 2 3 -104.018824927348476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9872 %
Double Excitation Contribution : 5.0128 %
||T1||/||T2|| : 4.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.908425 |
| 2 1 | 2 2 | 17 | | 0.349715 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.107296 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094638 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.075150 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5274 %
Double Excitation Contribution : 4.4726 %
||T1||/||T2|| : 4.6215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.355894 |
| 2 1 | 2 2 | 17 | | 0.893229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.069094 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.045092 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.067052 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.090973 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.060507 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.054548 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.076906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0587 %
Double Excitation Contribution : 3.9413 %
||T1||/||T2|| : 4.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.966377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.050843 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.064100 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.084308 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.065785 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.043666 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.049461 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.046065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196019
Printed all double excitations greater than 0.039706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211848983 3.2976088271
2 0.2210328917 6.0146109395
3 0.2619512332 7.1280556507
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.181951648929186
@@ 2 2 -104.082103655477383
@@ 2 3 -104.041185313998668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5423 %
Double Excitation Contribution (+/-): 0.0247 % / 0.4330 %
||T1||/||T2|| : 14.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.801543 |
| 2 1 | 2 2 | 17 | | 0.550774 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.030077 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.026403 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.016773 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.027452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1385 %
Double Excitation Contribution (+/-): 0.0224 % / 0.8392 %
||T1||/||T2|| : 10.7273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.581805 |
| 2 1 | 2 2 | 17 | | 0.723925 |
| 2 1 | 3 2 | 18 | | -0.282178 |
| 2 1 | 4 2 | 19 | | 0.216687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.023867 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.035032 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.031443 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.024660 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034771 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.033843 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.033431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4214 %
Double Excitation Contribution (+/-): 0.0316 % / 0.5469 %
||T1||/||T2|| : 13.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.349530 |
| 2 1 | 3 2 | 18 | | 0.921194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.016180 |
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.033486 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.025252 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.015837 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.021557 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.025803 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.015882 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.018343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015213
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1511263960 4.1123584256
2 0.2402042332 6.5362896788
3 0.2843116198 7.7365127229
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.152010151199164
@@ 3 2 -104.062932313980269
@@ 3 3 -104.018824927348462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9872 %
Double Excitation Contribution : 5.0128 %
||T1||/||T2|| : 4.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.908425 |
| 3 1 | 2 2 | 17 | | 0.349715 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.107296 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094638 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.075150 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5274 %
Double Excitation Contribution : 4.4726 %
||T1||/||T2|| : 4.6215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.355894 |
| 3 1 | 2 2 | 17 | | 0.893229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.069094 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.045092 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.067052 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.090973 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.060507 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.054548 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.076906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0587 %
Double Excitation Contribution : 3.9413 %
||T1||/||T2|| : 4.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.966377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.050843 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.064100 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.084308 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.065785 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.043666 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.049461 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.046065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196019
Printed all double excitations greater than 0.039706
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211848983 3.2976088271
2 0.2210328917 6.0146109395
3 0.2619512332 7.1280556507
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.181951648929186
@@ 3 2 -104.082103655477411
@@ 3 3 -104.041185313998611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5423 %
Double Excitation Contribution (+/-): 0.0247 % / 0.4330 %
||T1||/||T2|| : 14.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.801543 |
| 3 1 | 2 2 | 17 | | 0.550774 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.030077 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.026403 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.016773 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.027452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1385 %
Double Excitation Contribution (+/-): 0.0224 % / 0.8392 %
||T1||/||T2|| : 10.7273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.581805 |
| 3 1 | 2 2 | 17 | | 0.723925 |
| 3 1 | 3 2 | 18 | | -0.282178 |
| 3 1 | 4 2 | 19 | | 0.216687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.023867 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.035032 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.031443 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.024660 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034771 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.033843 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.033431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4214 %
Double Excitation Contribution (+/-): 0.0316 % / 0.5469 %
||T1||/||T2|| : 13.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.349530 |
| 3 1 | 3 2 | 18 | | 0.921194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.016180 |
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.033486 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.025252 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.015837 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.021557 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.025803 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.015882 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.018343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015213
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
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 0.2800100989 7.6194623836
2 0.5708435631 15.5334435190
3 0.6266939047 17.0532086233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.023126448299365
@@ 4 2 -103.732292984104717
@@ 4 3 -103.676442642474413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7566 %
Double Excitation Contribution : 5.2434 %
||T1||/||T2|| : 4.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.969571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.058665 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.061218 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.061219 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.074404 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.083163 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.072553 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.078955 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.070621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.194686
Printed all double excitations greater than 0.045797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5332 %
Double Excitation Contribution : 99.4668 %
||T1||/||T2|| : 0.0732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | -0.050607 |
| 4 1 | 2 2 | 8 | | -0.051204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.996764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.014605
Printed all double excitations greater than 0.199466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2678 %
Double Excitation Contribution : 6.7322 %
||T1||/||T2|| : 3.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 8 | | -0.958479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.058234 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.058276 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.087112 |
| 3 2 1 1 | 4 2 2 2 | 19 17 | 1043 | -0.063838 |
| 3 2 1 1 | 2 4 2 2 | 17 19 | 1169 | -0.063837 |
| 3 2 1 1 | 4 4 2 2 | 19 19 | 1171 | -0.053286 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.057744 |
| 4 1 1 1 | 4 16 1 1 | 4 16 | 4730 | -0.059570 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.085439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193151
Printed all double excitations greater than 0.051893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
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 0.2733268137 7.4376009415
2 0.5700018045 15.5105381023
3 0.6197566473 16.8644362477
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.029809733527728
@@ 4 2 -103.733134742705417
@@ 4 3 -103.683379899843217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4771 %
Double Excitation Contribution (+/-): 0.0265 % / 0.4964 %
||T1||/||T2|| : 13.7924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.990214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.023227 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.029902 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.033503 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.029159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0177 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9822 %
||T1||/||T2|| : 0.0133
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 | 28 | | 0.009375 |
| 3 2 | 1 1 | 13 | | -0.009380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.999910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002664
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2106 %
Double Excitation Contribution (+/-): 0.0347 % / 0.7547 %
||T1||/||T2|| : 11.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 8 | | -0.982035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.034032 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.034003 |
| 4 1 1 1 | 1 16 1 1 | 1 16 | (-) 4727 | 0.025888 |
| 4 1 1 1 | 4 16 1 1 | 4 16 | (-) 4730 | 0.021143 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.020874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017769
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -104.3031365471923380
Iter. 1: Coupled cluster CCSD energy : -104.3153472159325190
Iter. 2: Coupled cluster CCSD energy : -104.3196260835884601
Iter. 3: Coupled cluster CCSD energy : -104.3194538050367584
Iter. 4: Coupled cluster CCSD energy : -104.3194023190206821
Iter. 5: Coupled cluster CCSD energy : -104.3194035306320018
Iter. 6: Coupled cluster CCSD energy : -104.3194039797018178
Iter. 7: Coupled cluster CCSD energy : -104.3194030135523462
Iter. 8: Coupled cluster CCSD energy : -104.3194028053946738
Iter. 9: Coupled cluster CCSD energy : -104.3194028211213720
Iter. 10: Coupled cluster CCSD energy : -104.3194027893894997
Iter. 11: Coupled cluster CCSD energy : -104.3194027801738315
CCSD energy converged to within 0.10D-07 is -104.319402780174
Final 2-norm of the CC vector function: 1.01553463D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3031365472
Total CCSD energy: -104.3194027802
+--------------------------------------------+
! 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: 8890
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 0.1272546060 3.4627739770
2 0.1980927852 5.3903788872
3 0.2261808072 6.1546928464
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.192148174150915
@@ 1 2 -104.121309994977224
@@ 1 3 -104.093221972947418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6762 %
Double Excitation Contribution : 9.3238 %
||T1||/||T2|| : 3.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.896939 |
| 1 1 | 3 2 | 31 | | 0.310565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.139596 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.118253 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.117194 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.104384 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.120030 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.062837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.190448
Printed all double excitations greater than 0.061070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8320 %
Double Excitation Contribution : 8.1680 %
||T1||/||T2|| : 3.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.929436 |
| 1 1 | 3 2 | 31 | | -0.200005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.122417 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.128012 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.100804 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.146602 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.061842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.191658
Printed all double excitations greater than 0.057159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1360 %
Double Excitation Contribution : 7.8640 %
||T1||/||T2|| : 3.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.286688 |
| 1 1 | 3 2 | 31 | | 0.721791 |
| 1 1 | 4 2 | 32 | | -0.498741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.112364 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.094471 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.090499 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.062358 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.063128 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.089181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.191975
Printed all double excitations greater than 0.056086
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.1034908502 2.8161292863
2 0.1639476249 4.4612418126
3 0.2135220245 5.8102298470
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.215911929999407
@@ 1 2 -104.155455155233810
@@ 1 3 -104.105880755634033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0471 %
Double Excitation Contribution (+/-): 0.0352 % / 0.9177 %
||T1||/||T2|| : 10.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.864316 |
| 1 1 | 2 2 | 30 | | 0.231007 |
| 1 1 | 3 2 | 31 | | 0.335807 |
| 1 1 | 4 2 | 32 | | 0.214248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.037279 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.046673 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.045423 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.027712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.0402 % / 1.4604 %
||T1||/||T2|| : 8.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.248745 |
| 1 1 | 2 2 | 30 | | 0.738798 |
| 1 1 | 3 2 | 31 | | -0.256181 |
| 1 1 | 4 2 | 32 | | 0.411868 |
| 1 1 | 6 2 | 34 | | -0.287868 |
| 1 1 | 7 2 | 35 | | 0.215290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.061931 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.041776 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.029748 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.027867 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.025867 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.040867 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.026819 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.029872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4403 %
Double Excitation Contribution (+/-): 0.0524 % / 1.5073 %
||T1||/||T2|| : 7.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.514922 |
| 1 1 | 4 2 | 32 | | -0.787201 |
| 1 1 | 7 2 | 35 | | -0.292936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.029219 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.052704 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.065218 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.039751 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.034000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024978
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.1445634417 3.9337713540
2 0.2352080446 6.4003364700
3 0.2789708353 7.5911825836
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.174839338504185
@@ 2 2 -104.084194735607937
@@ 2 3 -104.040431944841501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8680 %
Double Excitation Contribution : 11.1320 %
||T1||/||T2|| : 2.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.873017 |
| 2 1 | 2 2 | 17 | | 0.352335 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.138955 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.129092 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.137675 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.130762 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.075955 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.068315 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.074717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.188540
Printed all double excitations greater than 0.066729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0824 %
Double Excitation Contribution : 9.9176 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.363657 |
| 2 1 | 2 2 | 17 | | 0.860053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.111120 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.077262 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.073127 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072298 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.132234 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.092995 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.075309 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.142432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7948 %
Double Excitation Contribution : 9.2052 %
||T1||/||T2|| : 3.1406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.940013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063070 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.111381 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.093855 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.134368 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.065006 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.078624 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.061940 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.070005 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.064066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190573
Printed all double excitations greater than 0.060680
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.1201415808 3.2692187153
2 0.2178214712 5.9272237421
3 0.2576822996 7.0118920582
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.199261199352406
@@ 2 2 -104.101581308970253
@@ 2 3 -104.061720480587098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.0224 % / 1.3696 %
||T1||/||T2|| : 8.4166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.807367 |
| 2 1 | 2 2 | 17 | | 0.538955 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.048841 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.044157 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.041480 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048326 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.027304 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.025023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0157 % / 2.1351 %
||T1||/||T2|| : 6.7450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.551771 |
| 2 1 | 2 2 | 17 | | 0.741016 |
| 2 1 | 3 2 | 18 | | -0.274714 |
| 2 1 | 4 2 | 19 | | 0.217904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.039701 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.043976 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.043994 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.051691 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.055337 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.032748 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.048599 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.046541 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.031613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0546 %
Double Excitation Contribution (+/-): 0.0267 % / 1.9187 %
||T1||/||T2|| : 7.0995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.326634 |
| 2 1 | 3 2 | 18 | | 0.922327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.028162 |
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.066531 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.047980 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.033088 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.051684 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.049365 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.029792 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.028134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027896
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.1445634417 3.9337713540
2 0.2352080446 6.4003364700
3 0.2789708353 7.5911825836
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.174839338504185
@@ 3 2 -104.084194735607966
@@ 3 3 -104.040431944841501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8680 %
Double Excitation Contribution : 11.1320 %
||T1||/||T2|| : 2.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.873017 |
| 3 1 | 2 2 | 17 | | 0.352335 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.138955 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.129092 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.137675 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.130762 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.075955 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.068315 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.074717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.188540
Printed all double excitations greater than 0.066729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0824 %
Double Excitation Contribution : 9.9176 %
||T1||/||T2|| : 3.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.363657 |
| 3 1 | 2 2 | 17 | | 0.860053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.111120 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.077262 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.073127 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072298 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.132234 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.092995 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.075309 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.142432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7948 %
Double Excitation Contribution : 9.2052 %
||T1||/||T2|| : 3.1406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.940013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063070 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.111381 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.093855 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.134368 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.065006 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.078624 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.061940 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.070005 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.064066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190573
Printed all double excitations greater than 0.060680
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.1201415808 3.2692187153
2 0.2178214712 5.9272237421
3 0.2576822996 7.0118920582
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.199261199352421
@@ 3 2 -104.101581308970296
@@ 3 3 -104.061720480587084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.0224 % / 1.3696 %
||T1||/||T2|| : 8.4166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.807367 |
| 3 1 | 2 2 | 17 | | 0.538955 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.048841 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.044157 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.041480 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048326 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.027304 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.025023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0157 % / 2.1351 %
||T1||/||T2|| : 6.7450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.551771 |
| 3 1 | 2 2 | 17 | | 0.741016 |
| 3 1 | 3 2 | 18 | | -0.274714 |
| 3 1 | 4 2 | 19 | | 0.217904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.039701 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.043976 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.043994 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.051691 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.055337 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.032748 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.048599 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.046541 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.031613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0546 %
Double Excitation Contribution (+/-): 0.0267 % / 1.9187 %
||T1||/||T2|| : 7.0995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.326634 |
| 3 1 | 3 2 | 18 | | 0.922327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.028162 |
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.066531 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.047980 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.033088 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.051684 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.049365 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.029792 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.028134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027896
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.2681224843 7.2959839357
2 0.4007650917 10.9053728883
3 0.5098203387 13.8729171133
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.051280295872289
@@ 4 2 -103.918637688469971
@@ 4 3 -103.809582441514138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3060 %
Double Excitation Contribution : 14.6940 %
||T1||/||T2|| : 2.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.918930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.092506 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.108091 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.108091 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.125478 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.122418 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.114651 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.123387 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.109596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.184722
Printed all double excitations greater than 0.076666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4576 %
Double Excitation Contribution : 96.5424 %
||T1||/||T2|| : 0.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.173158 |
| 4 1 | 3 2 | 9 | | 0.059827 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.492161 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.419180 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.419185 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.287374 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.212604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8689
Printed all single excitations greater than 0.037189
Printed all double excitations greater than 0.196512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7351 %
Double Excitation Contribution : 96.2649 %
||T1||/||T2|| : 0.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.091910 |
| 4 1 | 2 2 | 8 | | -0.110860 |
| 4 1 | 3 2 | 9 | | 0.127994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.533256 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.531494 |
| 3 2 1 1 | 3 2 2 2 | 18 17 | 1042 | 0.297446 |
| 3 2 1 1 | 4 2 2 2 | 19 17 | 1043 | -0.218128 |
| 3 2 1 1 | 2 3 2 2 | 17 18 | 1105 | 0.297598 |
| 3 2 1 1 | 2 4 2 2 | 17 19 | 1169 | -0.218161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.038653
Printed all double excitations greater than 0.196229
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2683943154 7.3033808348
2 0.3844259054 10.4607610119
3 0.4790041923 13.0343671151
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.051008464822274
@@ 4 2 -103.934976874781412
@@ 4 3 -103.840398587863703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0168 %
Double Excitation Contribution (+/-): 0.0224 % / 1.9608 %
||T1||/||T2|| : 7.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.983443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.059457 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.059223 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037190 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.064378 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.057192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0985 %
Double Excitation Contribution (+/-): 0.0898 % / 99.8117 %
||T1||/||T2|| : 0.0314
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 | 28 | | -0.016977 |
| 2 3 | 2 1 | 29 | | -0.013038 |
| 3 2 | 1 1 | 13 | | 0.016977 |
| 3 2 | 2 1 | 14 | | 0.013038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.491916 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.440461 |
| 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | 0.209276 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.440461 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.343975 |
| 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.209276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.006276
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0573 %
Double Excitation Contribution (+/-): 0.0633 % / 95.8795 %
||T1||/||T2|| : 0.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.151016 |
| 4 1 | 2 2 | 8 | | 0.063634 |
| 4 1 | 3 2 | 9 | | -0.113193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.418374 |
| 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.410022 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.263217 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.418374 |
| 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.410022 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.263217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.040285
Printed all double excitations greater than 0.195901
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -104.3194027801738315
Iter. 1: Coupled cluster CC3 energy : -104.3234201232429541
Iter. 2: Coupled cluster CC3 energy : -104.3236225892222251
Iter. 3: Coupled cluster CC3 energy : -104.3237977755984502
Iter. 4: Coupled cluster CC3 energy : -104.3237836179628744
Iter. 5: Coupled cluster CC3 energy : -104.3237824859334637
Iter. 6: Coupled cluster CC3 energy : -104.3237816184121556
Iter. 7: Coupled cluster CC3 energy : -104.3237816751573348
Iter. 8: Coupled cluster CC3 energy : -104.3237815752829363
Iter. 9: Coupled cluster CC3 energy : -104.3237816179964881
Iter. 10: Coupled cluster CC3 energy : -104.3237816441524615
Iter. 11: Coupled cluster CC3 energy : -104.3237816504141762
CC3 energy converged to within 0.10D-07 is -104.323781650414
Final 2-norm of the CC vector function: 1.85051648D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3194027802
Total CC3 energy: -104.3237816504
+--------------------------------------------+
! 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: 8890
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= 0.226181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1248015406 3.3960226701
2 0.1953009296 5.3144086309
3 0.2242732540 6.1027856840
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.198980109855540
@@ 1 2 -104.128480720852210
@@ 1 3 -104.099508396364271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1917 %
Double Excitation Contribution : 10.8083 %
||T1||/||T2|| : 2.8727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.889459 |
| 1 1 | 3 2 | 31 | | 0.308562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150525 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125602 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128566 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114206 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126944 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.188883
Printed all double excitations greater than 0.065752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7237 %
Double Excitation Contribution : 9.2763 %
||T1||/||T2|| : 3.1273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.924777 |
| 1 1 | 3 2 | 31 | | -0.195909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.129125 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.134662 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.111473 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.154749 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.190498
Printed all double excitations greater than 0.060914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7548 %
Double Excitation Contribution : 9.2452 %
||T1||/||T2|| : 3.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.278229 |
| 1 1 | 3 2 | 31 | | 0.719879 |
| 1 1 | 4 2 | 32 | | -0.497466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.126969 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.103856 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.096739 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.069343 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.068480 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.094148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060812
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= 0.224273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124803 3.396054
2 0.195302 5.314446
3 0.224274 6.102819
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.099507173831057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1917 %
Double Excitation Contribution : 10.8083 %
||T1||/||T2|| : 2.8727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.889459 |
| 1 1 | 3 2 | 31 | | 0.308560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150525 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125602 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128566 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114207 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126944 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.188883
Printed all double excitations greater than 0.065752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7237 %
Double Excitation Contribution : 9.2763 %
||T1||/||T2|| : 3.1273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.924777 |
| 1 1 | 3 2 | 31 | | -0.195908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.129126 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.134662 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.111473 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.154749 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.190498
Printed all double excitations greater than 0.060914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7548 %
Double Excitation Contribution : 9.2452 %
||T1||/||T2|| : 3.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.278231 |
| 1 1 | 3 2 | 31 | | 0.719878 |
| 1 1 | 4 2 | 32 | | -0.497466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.126969 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.103856 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.096739 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | 0.069343 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.068480 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.094148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060812
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= 0.195302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124828 3.396746
2 0.195327 5.315124
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.128454441025013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2021 %
Double Excitation Contribution : 10.7979 %
||T1||/||T2|| : 2.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.889505 |
| 1 1 | 3 2 | 31 | | 0.308597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150420 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125558 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128458 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114188 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126902 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.188894
Printed all double excitations greater than 0.065720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7297 %
Double Excitation Contribution : 9.2703 %
||T1||/||T2|| : 3.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.924802 |
| 1 1 | 3 2 | 31 | | -0.195929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.129066 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.134618 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.111433 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.154722 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060894
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124885 3.398305
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.198896219931029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2334 %
Double Excitation Contribution : 10.7666 %
||T1||/||T2|| : 2.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.889677 |
| 1 1 | 3 2 | 31 | | 0.308613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.150161 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.125426 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.128151 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.114022 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.126795 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.073530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.188927
Printed all double excitations greater than 0.065625
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.213522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1028768292 2.7994209268
2 0.1630190068 4.4359728268
3 0.2122834034 5.7765252511
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.220904821171331
@@ 1 2 -104.160762643640950
@@ 1 3 -104.111498247023036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8924 %
Double Excitation Contribution (+/-): 0.0384 % / 1.0693 %
||T1||/||T2|| : 9.4491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.867474 |
| 1 1 | 2 2 | 30 | | 0.225745 |
| 1 1 | 3 2 | 31 | | 0.335426 |
| 1 1 | 4 2 | 32 | | 0.208255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040466 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051496 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048423 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2418 %
Double Excitation Contribution (+/-): 0.0419 % / 1.7164 %
||T1||/||T2|| : 7.4750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.223574 |
| 1 1 | 2 2 | 30 | | 0.753268 |
| 1 1 | 3 2 | 31 | | -0.246425 |
| 1 1 | 4 2 | 32 | | 0.404338 |
| 1 1 | 6 2 | 34 | | -0.289718 |
| 1 1 | 7 2 | 35 | | 0.211144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.066506 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.044937 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.031127 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.030760 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.029805 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043835 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.031344 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.032759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1309 %
Double Excitation Contribution (+/-): 0.0571 % / 1.8120 %
||T1||/||T2|| : 7.2457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.505920 |
| 1 1 | 4 2 | 32 | | -0.791674 |
| 1 1 | 7 2 | 35 | | -0.293021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.030658 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.059717 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.071334 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041754 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.029503 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.036336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027343
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= 0.212283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102877 2.799427
2 0.163019 4.435978
3 0.212284 5.776533
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.111497950802288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8924 %
Double Excitation Contribution (+/-): 0.0384 % / 1.0693 %
||T1||/||T2|| : 9.4491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.867474 |
| 1 1 | 2 2 | 30 | | 0.225745 |
| 1 1 | 3 2 | 31 | | 0.335426 |
| 1 1 | 4 2 | 32 | | 0.208254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040466 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051496 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048423 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2418 %
Double Excitation Contribution (+/-): 0.0419 % / 1.7164 %
||T1||/||T2|| : 7.4750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.223577 |
| 1 1 | 2 2 | 30 | | 0.753266 |
| 1 1 | 3 2 | 31 | | -0.246426 |
| 1 1 | 4 2 | 32 | | 0.404339 |
| 1 1 | 6 2 | 34 | | -0.289717 |
| 1 1 | 7 2 | 35 | | 0.211144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.066506 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.044938 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.031127 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.030761 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.029805 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043835 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.031343 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.032759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1309 %
Double Excitation Contribution (+/-): 0.0571 % / 1.8120 %
||T1||/||T2|| : 7.2457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.505920 |
| 1 1 | 4 2 | 32 | | -0.791673 |
| 1 1 | 7 2 | 35 | | -0.293021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.030658 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.059717 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.071334 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041754 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.029503 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.036336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027343
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= 0.163019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102886 2.799660
2 0.163026 4.436174
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.160755253202538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8924 %
Double Excitation Contribution (+/-): 0.0384 % / 1.0693 %
||T1||/||T2|| : 9.4489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.867481 |
| 1 1 | 2 2 | 30 | | 0.225726 |
| 1 1 | 3 2 | 31 | | 0.335432 |
| 1 1 | 4 2 | 32 | | 0.208244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040468 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051497 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048424 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2416 %
Double Excitation Contribution (+/-): 0.0419 % / 1.7165 %
||T1||/||T2|| : 7.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.223679 |
| 1 1 | 2 2 | 30 | | 0.753242 |
| 1 1 | 3 2 | 31 | | -0.246466 |
| 1 1 | 4 2 | 32 | | 0.404316 |
| 1 1 | 6 2 | 34 | | -0.289703 |
| 1 1 | 7 2 | 35 | | 0.211134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.066511 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.044944 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.031133 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.030762 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.029804 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043834 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.031343 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.032762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026521
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102920 2.800588
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.220861915899775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8952 %
Double Excitation Contribution (+/-): 0.0382 % / 1.0666 %
||T1||/||T2|| : 9.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.867503 |
| 1 1 | 2 2 | 30 | | 0.225717 |
| 1 1 | 3 2 | 31 | | 0.335451 |
| 1 1 | 4 2 | 32 | | 0.208215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040409 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051422 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.048388 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.032033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021022
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.278971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1416301445 3.8539522765
2 0.2326806211 6.3315617776
3 0.2759825139 7.5098662222
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.182151505959453
@@ 2 2 -104.091101029362946
@@ 2 3 -104.047799136467361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2902 %
Double Excitation Contribution : 12.7098 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.864110 |
| 2 1 | 2 2 | 17 | | 0.351999 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.148386 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135587 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148744 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137258 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.089083 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074322 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186858
Printed all double excitations greater than 0.071302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6019 %
Double Excitation Contribution : 11.3981 %
||T1||/||T2|| : 2.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.363586 |
| 2 1 | 2 2 | 17 | | 0.851878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.076037 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075618 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.143833 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.099216 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.081465 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.154073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188257
Printed all double excitations greater than 0.067522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2258 %
Double Excitation Contribution : 10.7742 %
||T1||/||T2|| : 2.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.932012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.092248 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.072705 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.082820 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.073917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065648
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= 0.275983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141633 3.854021
2 0.232683 6.331622
3 0.275985 7.509943
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.047796330495544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2902 %
Double Excitation Contribution : 12.7098 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.864112 |
| 2 1 | 2 2 | 17 | | 0.351996 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.148386 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135587 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148744 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137259 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.089083 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074321 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186858
Printed all double excitations greater than 0.071302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6019 %
Double Excitation Contribution : 11.3981 %
||T1||/||T2|| : 2.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.363584 |
| 2 1 | 2 2 | 17 | | 0.851879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.076037 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075618 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.143833 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.099216 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.081464 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.154073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188257
Printed all double excitations greater than 0.067522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2258 %
Double Excitation Contribution : 10.7742 %
||T1||/||T2|| : 2.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.932012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.092248 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.072705 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.082820 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.073917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065648
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= 0.232683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141672 3.855082
2 0.232718 6.332570
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.091063985491388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3064 %
Double Excitation Contribution : 12.6936 %
||T1||/||T2|| : 2.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.864214 |
| 2 1 | 2 2 | 17 | | 0.351976 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.148255 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135509 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148666 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137203 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.089014 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074250 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186876
Printed all double excitations greater than 0.071256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6151 %
Double Excitation Contribution : 11.3849 %
||T1||/||T2|| : 2.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.363563 |
| 2 1 | 2 2 | 17 | | 0.851962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117412 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089734 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | -0.075979 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075589 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.143720 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.099180 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.081388 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.153998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188271
Printed all double excitations greater than 0.067483
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141750 3.857205
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.182031982729995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3465 %
Double Excitation Contribution : 12.6535 %
||T1||/||T2|| : 2.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.864438 |
| 2 1 | 2 2 | 17 | | 0.351996 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.147965 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.135368 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.148418 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.137072 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.088720 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.074068 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.080505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186919
Printed all double excitations greater than 0.071143
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.257682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190581766 3.2397377877
2 0.2159547665 5.8764281244
3 0.2561558487 6.9703552172
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.204723473782565
@@ 2 2 -104.107826883869123
@@ 2 3 -104.067625801691634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3669 %
Double Excitation Contribution (+/-): 0.0243 % / 1.6088 %
||T1||/||T2|| : 7.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809777 |
| 2 1 | 2 2 | 17 | | 0.534384 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053366 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047427 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045938 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051568 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032075 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5148 %
Double Excitation Contribution (+/-): 0.0171 % / 2.4681 %
||T1||/||T2|| : 6.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.540941 |
| 2 1 | 2 2 | 17 | | 0.748924 |
| 2 1 | 3 2 | 18 | | -0.269162 |
| 2 1 | 4 2 | 19 | | 0.217523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046775 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.046427 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.056988 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.058164 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.038984 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.052589 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.049286 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.034363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7187 %
Double Excitation Contribution (+/-): 0.0289 % / 2.2524 %
||T1||/||T2|| : 6.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.316589 |
| 2 1 | 3 2 | 18 | | 0.924129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.030299 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.030371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030208
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= 0.256156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119058 3.239745
2 0.215955 5.876438
3 0.256156 6.970361
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.067625575598171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3669 %
Double Excitation Contribution (+/-): 0.0243 % / 1.6088 %
||T1||/||T2|| : 7.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809777 |
| 2 1 | 2 2 | 17 | | 0.534385 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053366 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047427 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045938 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051568 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032075 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5148 %
Double Excitation Contribution (+/-): 0.0171 % / 2.4681 %
||T1||/||T2|| : 6.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.540942 |
| 2 1 | 2 2 | 17 | | 0.748924 |
| 2 1 | 3 2 | 18 | | -0.269164 |
| 2 1 | 4 2 | 19 | | 0.217523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046775 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.046427 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.056988 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.058164 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.038984 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.052589 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.049286 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.034363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7186 %
Double Excitation Contribution (+/-): 0.0289 % / 2.2524 %
||T1||/||T2|| : 6.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.316590 |
| 2 1 | 3 2 | 18 | | 0.924129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.030299 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.030371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030208
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= 0.215955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119066 3.239940
2 0.215964 5.876687
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.107817386090176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3669 %
Double Excitation Contribution (+/-): 0.0243 % / 1.6088 %
||T1||/||T2|| : 7.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809772 |
| 2 1 | 2 2 | 17 | | 0.534391 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053366 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047427 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045937 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051568 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032074 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5148 %
Double Excitation Contribution (+/-): 0.0171 % / 2.4681 %
||T1||/||T2|| : 6.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.540953 |
| 2 1 | 2 2 | 17 | | 0.748917 |
| 2 1 | 3 2 | 18 | | -0.269162 |
| 2 1 | 4 2 | 19 | | 0.217521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046776 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.046428 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.056989 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.058165 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.038984 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.052589 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.049285 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.034363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031529
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119117 3.241343
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.204664490790989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3730 %
Double Excitation Contribution (+/-): 0.0241 % / 1.6028 %
||T1||/||T2|| : 7.7758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809810 |
| 2 1 | 2 2 | 17 | | 0.534402 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.053216 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.047345 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.045872 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051507 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.032004 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.027546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025511
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.278971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1416301445 3.8539522765
2 0.2326806211 6.3315617776
3 0.2759825139 7.5098662222
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.182151505959453
@@ 3 2 -104.091101029362960
@@ 3 3 -104.047799136467361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2902 %
Double Excitation Contribution : 12.7098 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.864110 |
| 3 1 | 2 2 | 17 | | 0.351999 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.148386 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135587 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148744 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137258 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.089083 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074322 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186858
Printed all double excitations greater than 0.071302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6019 %
Double Excitation Contribution : 11.3981 %
||T1||/||T2|| : 2.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.363586 |
| 3 1 | 2 2 | 17 | | 0.851878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.076037 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075618 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.143833 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.099216 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.081465 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.154073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188257
Printed all double excitations greater than 0.067522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2258 %
Double Excitation Contribution : 10.7742 %
||T1||/||T2|| : 2.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.932012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.092248 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.072705 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.082820 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.073917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065648
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= 0.275983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141633 3.854021
2 0.232683 6.331622
3 0.275985 7.509943
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.047796330495558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2902 %
Double Excitation Contribution : 12.7098 %
||T1||/||T2|| : 2.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.864112 |
| 3 1 | 2 2 | 17 | | 0.351996 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.148386 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135587 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148744 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137259 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.089083 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074321 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186858
Printed all double excitations greater than 0.071302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6019 %
Double Excitation Contribution : 11.3981 %
||T1||/||T2|| : 2.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.363584 |
| 3 1 | 2 2 | 17 | | 0.851879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117451 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089808 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.076037 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075618 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.143833 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.099216 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.081464 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.154073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188257
Printed all double excitations greater than 0.067522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2258 %
Double Excitation Contribution : 10.7742 %
||T1||/||T2|| : 2.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.932012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.116987 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.104381 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.139321 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.076867 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.092248 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.072705 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.082820 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.073917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065648
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= 0.232683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141672 3.855082
2 0.232718 6.332570
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.091063985491402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3064 %
Double Excitation Contribution : 12.6936 %
||T1||/||T2|| : 2.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.864214 |
| 3 1 | 2 2 | 17 | | 0.351976 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.148255 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135509 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148666 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137203 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.089014 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074250 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186876
Printed all double excitations greater than 0.071256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6151 %
Double Excitation Contribution : 11.3849 %
||T1||/||T2|| : 2.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.363563 |
| 3 1 | 2 2 | 17 | | 0.851962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.117412 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089734 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | -0.075979 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075589 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.143720 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.099180 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.081388 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.153998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.188271
Printed all double excitations greater than 0.067483
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141750 3.857205
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.182031982729995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3465 %
Double Excitation Contribution : 12.6535 %
||T1||/||T2|| : 2.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.864438 |
| 3 1 | 2 2 | 17 | | 0.351996 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.147965 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.135368 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.148418 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.137072 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.088720 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.074068 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.080505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186919
Printed all double excitations greater than 0.071143
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.257682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190581766 3.2397377877
2 0.2159547665 5.8764281244
3 0.2561558487 6.9703552172
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.204723473782551
@@ 3 2 -104.107826883869151
@@ 3 3 -104.067625801691619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3669 %
Double Excitation Contribution (+/-): 0.0243 % / 1.6088 %
||T1||/||T2|| : 7.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809777 |
| 3 1 | 2 2 | 17 | | 0.534384 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053366 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047427 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045938 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051568 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032075 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5148 %
Double Excitation Contribution (+/-): 0.0171 % / 2.4681 %
||T1||/||T2|| : 6.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.540941 |
| 3 1 | 2 2 | 17 | | 0.748924 |
| 3 1 | 3 2 | 18 | | -0.269162 |
| 3 1 | 4 2 | 19 | | 0.217523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046775 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.046427 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.056988 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.058164 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.038984 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.052589 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.049286 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.034363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7187 %
Double Excitation Contribution (+/-): 0.0289 % / 2.2524 %
||T1||/||T2|| : 6.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.316589 |
| 3 1 | 3 2 | 18 | | 0.924129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.030299 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.030371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030208
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= 0.256156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119058 3.239745
2 0.215955 5.876438
3 0.256156 6.970361
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.067625575598157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3669 %
Double Excitation Contribution (+/-): 0.0243 % / 1.6088 %
||T1||/||T2|| : 7.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809777 |
| 3 1 | 2 2 | 17 | | 0.534385 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053366 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047427 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045938 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051568 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032075 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5148 %
Double Excitation Contribution (+/-): 0.0171 % / 2.4681 %
||T1||/||T2|| : 6.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.540942 |
| 3 1 | 2 2 | 17 | | 0.748924 |
| 3 1 | 3 2 | 18 | | -0.269164 |
| 3 1 | 4 2 | 19 | | 0.217523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046775 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.046427 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.056988 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.058164 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.038984 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.052589 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.049286 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.034363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7186 %
Double Excitation Contribution (+/-): 0.0289 % / 2.2524 %
||T1||/||T2|| : 6.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.316590 |
| 3 1 | 3 2 | 18 | | 0.924129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.072426 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.051614 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.036022 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.056520 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.052777 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.034921 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.030299 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.030371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030208
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= 0.215955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119066 3.239940
2 0.215964 5.876687
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.107817386090204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3669 %
Double Excitation Contribution (+/-): 0.0243 % / 1.6088 %
||T1||/||T2|| : 7.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809772 |
| 3 1 | 2 2 | 17 | | 0.534391 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053366 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047427 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045937 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051568 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032074 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5148 %
Double Excitation Contribution (+/-): 0.0171 % / 2.4681 %
||T1||/||T2|| : 6.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.540953 |
| 3 1 | 2 2 | 17 | | 0.748917 |
| 3 1 | 3 2 | 18 | | -0.269162 |
| 3 1 | 4 2 | 19 | | 0.217521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042116 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046776 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.046428 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.056989 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.058165 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.038984 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.052589 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.049285 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.034363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031529
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119117 3.241343
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.204664490790989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3730 %
Double Excitation Contribution (+/-): 0.0241 % / 1.6028 %
||T1||/||T2|| : 7.7758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809810 |
| 3 1 | 2 2 | 17 | | 0.534402 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.053216 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.047345 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.045872 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051507 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.032004 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.027546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025511
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.509820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2649519105 7.2097082343
2 0.3828130015 10.4168716634
3 0.4610553074 12.5459531108
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.058829739895515
@@ 4 2 -103.940968648951426
@@ 4 3 -103.862726343047996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1052 %
Double Excitation Contribution : 16.8948 %
||T1||/||T2|| : 2.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.906864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.104188 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.120152 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.120151 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136935 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.129141 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118882 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.130446 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.182324
Printed all double excitations greater than 0.082207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3616 %
Double Excitation Contribution : 96.6384 %
||T1||/||T2|| : 0.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.173373 |
| 4 1 | 3 2 | 9 | | 0.052261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.491795 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.422436 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.422437 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.294306 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.221148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8758
Printed all single excitations greater than 0.036670
Printed all double excitations greater than 0.196610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
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 | 28 | | 0.009166 |
| 2 3 | 3 1 | 30 | | 0.003034 |
| 3 2 | 1 1 | 13 | | -0.009168 |
| 3 2 | 3 1 | 15 | | -0.003037 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.447590 |
| 3 2 1 1 | 3 1 2 2 | 18 16 | 978 | 0.413232 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | 979 | -0.277067 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.447600 |
| 3 2 1 1 | 1 3 2 2 | 16 18 | 1104 | -0.413276 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | 1168 | 0.277093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.002756
Printed all double excitations greater than 0.199981
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265004 7.211123
2 0.383102 10.424741
3 0.461314 12.553003
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= 0.461314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265004 7.211117
2 0.383101 10.424700
3 0.461313 12.552967
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.862468601400309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1350 %
Double Excitation Contribution : 16.8650 %
||T1||/||T2|| : 2.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.907030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.103962 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.119935 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.119935 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136738 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.129133 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118872 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.130382 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.182357
Printed all double excitations greater than 0.082134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3581 %
Double Excitation Contribution : 96.6419 %
||T1||/||T2|| : 0.1864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.173223 |
| 4 1 | 3 2 | 9 | | 0.052356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.491621 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.422391 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.422392 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.294333 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.221119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8757
Printed all single excitations greater than 0.036650
Printed all double excitations greater than 0.196613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0191 %
Double Excitation Contribution : 99.9809 %
||T1||/||T2|| : 0.0138
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 | 28 | | 0.009187 |
| 2 3 | 3 1 | 30 | | 0.003042 |
| 3 2 | 1 1 | 13 | | -0.009187 |
| 3 2 | 3 1 | 15 | | -0.003041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.447491 |
| 3 2 1 1 | 3 1 2 2 | 18 16 | 978 | 0.413343 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | 979 | -0.277139 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.447491 |
| 3 2 1 1 | 1 3 2 2 | 16 18 | 1104 | -0.413345 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | 1168 | 0.277150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.002762
Printed all double excitations greater than 0.199981
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265083 7.213264
2 0.383544 10.436763
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= 0.383544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265082 7.213253
2 0.383542 10.436696
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.940240104133053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1929 %
Double Excitation Contribution : 16.8071 %
||T1||/||T2|| : 2.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.907350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.103589 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.119573 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.119573 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136417 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.129030 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118825 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.130173 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.182420
Printed all double excitations greater than 0.081993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3556 %
Double Excitation Contribution : 96.6444 %
||T1||/||T2|| : 0.1863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.173054 |
| 4 1 | 3 2 | 9 | | 0.052601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.491310 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.422271 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.422271 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.294367 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.221008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8753
Printed all single excitations greater than 0.036637
Printed all double excitations greater than 0.196616
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265197 7.216390
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265197 7.216387
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.058584298663604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2661 %
Double Excitation Contribution : 16.7339 %
||T1||/||T2|| : 2.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.907753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.103122 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.119130 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.119130 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.136037 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.128847 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.118741 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.129927 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.113727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.182501
Printed all double excitations greater than 0.081814
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.479004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666039893 7.2546635842
2 0.3671232376 9.9899314718
3 0.4637192407 12.6184424229
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.057177661134361
@@ 4 2 -103.956658412776832
@@ 4 3 -103.860062409763927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6670 %
Double Excitation Contribution (+/-): 0.0245 % / 2.3085 %
||T1||/||T2|| : 6.4702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.981781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065572 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063193 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043754 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.070275 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0802 %
Double Excitation Contribution (+/-): 0.0923 % / 99.8274 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.015203 |
| 2 3 | 2 1 | 29 | | -0.011999 |
| 3 2 | 1 1 | 13 | | 0.015203 |
| 3 2 | 2 1 | 14 | | 0.011999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.495817 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.446812 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.446812 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.352348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.005665
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9437 %
Double Excitation Contribution (+/-): 0.0671 % / 95.9892 %
||T1||/||T2|| : 0.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.156767 |
| 4 1 | 2 2 | 8 | | 0.054804 |
| 4 1 | 3 2 | 9 | | -0.105393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.421536 |
| 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.402131 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.263751 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.421536 |
| 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.402131 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.263751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.039717
Printed all double excitations greater than 0.196017
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= 0.463719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266607 7.254752
2 0.367213 9.992362
3 0.463798 12.620577
Converged root to diff. -0.000078 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.859983964967483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution (+/-): 0.0245 % / 2.3083 %
||T1||/||T2|| : 6.4704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.981782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065571 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063193 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043754 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.070272 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0803 %
Double Excitation Contribution (+/-): 0.0923 % / 99.8273 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.015211 |
| 2 3 | 2 1 | 29 | | -0.012005 |
| 3 2 | 1 1 | 13 | | 0.015211 |
| 3 2 | 2 1 | 14 | | 0.012005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.495801 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.446805 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.446805 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.352306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.005668
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9430 %
Double Excitation Contribution (+/-): 0.0671 % / 95.9899 %
||T1||/||T2|| : 0.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.156746 |
| 4 1 | 2 2 | 8 | | 0.054802 |
| 4 1 | 3 2 | 9 | | -0.105392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.421537 |
| 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.402132 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.263752 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.421537 |
| 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.402132 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.263752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.039714
Printed all double excitations greater than 0.196017
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= 0.367213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266661 7.256226
2 0.367756 10.007140
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= 0.367756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266661 7.256224
2 0.367753 10.007060
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.956028960903822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6741 %
Double Excitation Contribution (+/-): 0.0244 % / 2.3015 %
||T1||/||T2|| : 6.4802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.981817 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065498 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063123 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043666 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.070125 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0811 %
Double Excitation Contribution (+/-): 0.0925 % / 99.8265 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.015287 |
| 2 3 | 2 1 | 29 | | -0.012049 |
| 3 2 | 1 1 | 13 | | 0.015287 |
| 3 2 | 2 1 | 14 | | 0.012049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.495349 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.446550 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.446550 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.352139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8769
Printed all single excitations greater than 0.005694
Printed all double excitations greater than 0.199919
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266727 7.258005
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.057054866367920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6854 %
Double Excitation Contribution (+/-): 0.0244 % / 2.2902 %
||T1||/||T2|| : 6.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.981874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.065337 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.063020 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.043497 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.069887 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.061161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030428
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.0930859297
Total MP2 energy: -104.3013931410
Total CC2 energy: -104.3031365472
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1319184 | 3.58968 | 28952.731 | 95.55 |
| ^1A1 | 2 | 0.2030223 | 5.52452 | 44558.237 | 96.93 |
| ^1A1 | 3 | 0.2288280 | 6.22673 | 50221.950 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1023520 | 2.78514 | 22463.660 | 99.62 |
| ^3A1 | 2 | 0.1651990 | 4.49529 | 36256.983 | 99.44 |
| ^3A1 | 3 | 0.2152283 | 5.85666 | 47237.141 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1511264 | 4.11236 | 33168.410 | 94.99 |
| ^1B1 | 2 | 0.2402042 | 6.53629 | 52718.735 | 95.53 |
| ^1B1 | 3 | 0.2843116 | 7.73651 | 62399.187 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1211849 | 3.29761 | 26597.011 | 99.54 |
| ^3B1 | 2 | 0.2210329 | 6.01461 | 48511.112 | 99.14 |
| ^3B1 | 3 | 0.2619512 | 7.12806 | 57491.650 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1511264 | 4.11236 | 33168.410 | 94.99 |
| ^1B2 | 2 | 0.2402042 | 6.53629 | 52718.735 | 95.53 |
| ^1B2 | 3 | 0.2843116 | 7.73651 | 62399.187 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1211849 | 3.29761 | 26597.011 | 99.54 |
| ^3B2 | 2 | 0.2210329 | 6.01461 | 48511.112 | 99.14 |
| ^3B2 | 3 | 0.2619512 | 7.12806 | 57491.650 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2800101 | 7.61946 | 61455.113 | 94.76 |
| ^1A2 | 2 | 0.5708436 | 15.53344 | 125285.679 | 0.53 |
| ^1A2 | 3 | 0.6266939 | 17.05321 | 137543.412 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2733268 | 7.43760 | 59988.301 | 99.48 |
| ^3A2 | 2 | 0.5700018 | 15.51054 | 125100.935 | 0.02 |
| ^3A2 | 3 | 0.6197566 | 16.86444 | 136020.860 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.1712181951
2 ^1A1 -104.1001142788
3 ^1A1 -104.0743085043
1 ^3A1 -104.2007845784
2 ^3A1 -104.1379375775
3 ^3A1 -104.0879082943
1 ^1B1 -104.1520101512
2 ^1B1 -104.0629323140
3 ^1B1 -104.0188249273
1 ^3B1 -104.1819516489
2 ^3B1 -104.0821036555
3 ^3B1 -104.0411853140
1 ^1B2 -104.1520101512
2 ^1B2 -104.0629323140
3 ^1B2 -104.0188249273
1 ^3B2 -104.1819516489
2 ^3B2 -104.0821036555
3 ^3B2 -104.0411853140
1 ^1A2 -104.0231264483
2 ^1A2 -103.7322929841
3 ^1A2 -103.6764426425
1 ^3A2 -104.0298097335
2 ^3A2 -103.7331347427
3 ^3A2 -103.6833798998
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3031365472
Total CCSD energy: -104.3194027802
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1272546 | 3.46277 | 27929.157 | 90.68 |
| ^1A1 | 2 | 0.1980928 | 5.39038 | 43476.341 | 91.83 |
| ^1A1 | 3 | 0.2261808 | 6.15469 | 49640.949 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1034909 | 2.81613 | 22713.616 | 99.05 |
| ^3A1 | 2 | 0.1639476 | 4.46124 | 35982.344 | 98.50 |
| ^3A1 | 3 | 0.2135220 | 5.81023 | 46862.667 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1445634 | 3.93377 | 31728.008 | 88.87 |
| ^1B1 | 2 | 0.2352080 | 6.40034 | 51622.198 | 90.08 |
| ^1B1 | 3 | 0.2789708 | 7.59118 | 61227.021 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1201416 | 3.26922 | 26368.029 | 98.61 |
| ^3B1 | 2 | 0.2178215 | 5.92722 | 47806.287 | 97.85 |
| ^3B1 | 3 | 0.2576823 | 7.01189 | 56554.727 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1445634 | 3.93377 | 31728.008 | 88.87 |
| ^1B2 | 2 | 0.2352080 | 6.40034 | 51622.198 | 90.08 |
| ^1B2 | 3 | 0.2789708 | 7.59118 | 61227.021 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1201416 | 3.26922 | 26368.029 | 98.61 |
| ^3B2 | 2 | 0.2178215 | 5.92722 | 47806.287 | 97.85 |
| ^3B2 | 3 | 0.2576823 | 7.01189 | 56554.727 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2681225 | 7.29598 | 58846.083 | 85.31 |
| ^1A2 | 2 | 0.4007651 | 10.90537 | 87957.770 | 3.46 |
| ^1A2 | 3 | 0.5098203 | 13.87292 | 111892.630 | 3.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2683943 | 7.30338 | 58905.743 | 98.02 |
| ^3A2 | 2 | 0.3844259 | 10.46076 | 84371.733 | 0.10 |
| ^3A2 | 3 | 0.4790042 | 13.03437 | 105129.268 | 4.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.1921481742
2 ^1A1 -104.1213099950
3 ^1A1 -104.0932219729
1 ^3A1 -104.2159119300
2 ^3A1 -104.1554551552
3 ^3A1 -104.1058807556
1 ^1B1 -104.1748393385
2 ^1B1 -104.0841947356
3 ^1B1 -104.0404319448
1 ^3B1 -104.1992611994
2 ^3B1 -104.1015813090
3 ^3B1 -104.0617204806
1 ^1B2 -104.1748393385
2 ^1B2 -104.0841947356
3 ^1B2 -104.0404319448
1 ^3B2 -104.1992611994
2 ^3B2 -104.1015813090
3 ^3B2 -104.0617204806
1 ^1A2 -104.0512802959
2 ^1A2 -103.9186376885
3 ^1A2 -103.8095824415
1 ^3A2 -104.0510084648
2 ^3A2 -103.9349768748
3 ^3A2 -103.8403985879
Total SCF energy: -104.0930859297
Total RSTAR energy: -104.3194027802
Total CC3 energy: -104.3237816504
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1248854 | 3.39831 | 27409.184 | 89.23 |
| ^1A1 | 2 | 0.1953272 | 5.31512 | 42869.367 | 90.73 |
| ^1A1 | 3 | 0.2242745 | 6.10282 | 49222.558 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1029197 | 2.80059 | 22588.271 | 98.90 |
| ^3A1 | 2 | 0.1630264 | 4.43617 | 35780.158 | 98.24 |
| ^3A1 | 3 | 0.2122837 | 5.77653 | 46590.886 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1417497 | 3.85720 | 31110.456 | 87.35 |
| ^1B1 | 2 | 0.2327177 | 6.33257 | 51075.623 | 88.62 |
| ^1B1 | 3 | 0.2759853 | 7.50994 | 60571.776 | 89.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1191172 | 3.24134 | 26143.194 | 98.37 |
| ^3B1 | 2 | 0.2159643 | 5.87669 | 47398.677 | 97.51 |
| ^3B1 | 3 | 0.2561561 | 6.97036 | 56219.760 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1417497 | 3.85720 | 31110.456 | 87.35 |
| ^1B2 | 2 | 0.2327177 | 6.33257 | 51075.623 | 88.62 |
| ^1B2 | 3 | 0.2759853 | 7.50994 | 60571.776 | 89.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1191172 | 3.24134 | 26143.194 | 98.37 |
| ^3B2 | 2 | 0.2159643 | 5.87669 | 47398.677 | 97.51 |
| ^3B2 | 3 | 0.2561561 | 6.97036 | 56219.760 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2651974 | 7.21639 | 58204.090 | 83.27 |
| ^1A2 | 2 | 0.3835415 | 10.43670 | 84177.639 | 3.36 |
| ^1A2 | 3 | 0.4613130 | 12.55297 | 101246.510 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2667268 | 7.25800 | 58539.762 | 97.69 |
| ^3A2 | 2 | 0.3677527 | 10.00706 | 80712.385 | 0.08 |
| ^3A2 | 3 | 0.4637977 | 12.62058 | 101791.825 | 3.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.1988962199
2 ^1A1 -104.1284544410
3 ^1A1 -104.0995071738
1 ^3A1 -104.2208619159
2 ^3A1 -104.1607552532
3 ^3A1 -104.1114979508
1 ^1B1 -104.1820319827
2 ^1B1 -104.0910639855
3 ^1B1 -104.0477963305
1 ^3B1 -104.2046644908
2 ^3B1 -104.1078173861
3 ^3B1 -104.0676255756
1 ^1B2 -104.1820319827
2 ^1B2 -104.0910639855
3 ^1B2 -104.0477963305
1 ^3B2 -104.2046644908
2 ^3B2 -104.1078173861
3 ^3B2 -104.0676255756
1 ^1A2 -104.0585842987
2 ^1A2 -103.9402401041
3 ^1A2 -103.8624686014
1 ^3A2 -104.0570548664
2 ^3A2 -103.9560289609
3 ^3A2 -103.8599839650
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5083.817 634.638
Date and time (Linux) : Wed Oct 9 17:07:36 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 24 minutes 46 seconds
Total wall time used in DALTON: 10 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 17:07:36 2019
Host name : nazare087.cluster
Reference in New Issue View Git Blame Copy Permalink