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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 17:25:21 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/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
1 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=1.0 Atoms=1
H 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/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
----------------------------
3 : 0.00000000 0.00000000 -0.18840597 Isotope 1
1 : 0.00000000 0.00000000 1.31159403 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
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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 -0.1884059732
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.555237 0.000000 1.000000 0.000000
IC 0.555237 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 910204.79 MHz ( 30.361164 cm-1)
@ Nuclear repulsion energy : 2.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
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 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 0.74637611 1.89709871 6.32804016
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.06 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: 4 1 1 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
-2.557602 -0.520909 -0.156203 -0.069286
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:21 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ 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 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.68540427866 1.06D+00 -7.69D+00 2 0 0 0
Virial theorem: -V/T = 1.861596
@ MULPOP Li 0.48; H -0.48;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.73076476141 2.06D-01 -4.54D-02 2 0 0 0
Virial theorem: -V/T = 1.898838
@ MULPOP Li -0.12; H 0.12;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.73686992018 6.23D-02 -6.11D-03 2 0 0 0
Virial theorem: -V/T = 1.903009
@ MULPOP Li -0.27; H 0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.73836350940 2.26D-02 -1.49D-03 2 0 0 0
Virial theorem: -V/T = 1.904373
@ MULPOP Li -0.27; H 0.27;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.73869193550 4.91D-03 -3.28D-04 2 0 0 0
Virial theorem: -V/T = 1.904836
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 6 -7.73871126112 7.24D-04 -1.93D-05 2 0 0 0
Virial theorem: -V/T = 1.904901
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 7 -7.73871160574 6.01D-05 -3.45D-07 2 0 0 0
Virial theorem: -V/T = 1.904916
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 8 -7.73871160691 5.13D-06 -1.17D-09 2 0 0 0
Virial theorem: -V/T = 1.904917
@ MULPOP Li -0.26; H 0.26;
-----------------------------------------------------------------------------
@ 9 -7.73871160692 8.05D-07 -6.44D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.738711606917 8.05D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.48466607 -0.31142399 0.00616076 0.06319475 0.10742144
0.21113139 0.23608471 0.24225619 0.38160377 0.56254467
0.64913617 0.73505694 0.75798593 0.78744413 1.07852644
1.32088199 1.75482610 2.03977419 2.59722324 3.73077848
4.69994251 4.79018343
2 B1 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336
0.74367481 0.76847512 0.94067281 1.73689644 3.75339944
4.67422044
3 B2 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336
0.74367481 0.76847512 0.94067281 1.73689644 3.75339944
4.67422044
4 A2 0.23608471 0.73505694 0.78744413 3.73077848
E(LUMO) : 0.00616076 au (symmetry 1)
- E(HOMO) : -0.31142399 au (symmetry 1)
------------------------------------------
gap : 0.31758475 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.192 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.738711606917
@ Nuclear repulsion: 2.000000000000
@ Electronic energy: -9.738711606917
@ Final gradient norm: 0.000000805352
Date and time (Linux) : Wed Oct 9 17:25:21 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9979 0.0298 -0.0449 0.0055 0.1233 -0.0346 -0.0000
2 Li :s 0.0415 1.5691 -0.0388 0.0846 1.2907 -0.2562 -0.0000
3 Li :s -0.0228 -0.2985 0.0375 2.9542 0.3851 1.1996 0.0000
4 Li :s -0.0209 -0.7266 1.2326 -1.0258 -3.1350 0.6621 -0.0000
5 Li :pz -0.0328 1.4761 -0.2710 0.7631 -1.5081 0.1585 -0.0000
6 Li :pz 0.0194 -0.6316 0.1298 1.3103 0.0465 -0.2985 0.0000
7 Li :pz 0.0125 -0.5727 -0.4409 -1.7531 1.0026 0.2703 0.0000
8 Li :dxx 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 0.1261
9 Li :dyy 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 -0.1261
10 Li :dzz 0.0028 0.0241 0.0146 0.0227 -0.0453 0.0179 0.0000
11 Li :dxx -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 -0.5846
12 Li :dyy -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 0.5846
13 Li :dzz 0.0014 -0.0202 -0.0288 0.2662 0.5079 0.7250 0.0000
14 Li :fxxz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 0.0250
15 Li :fyyz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 -0.0250
16 Li :fzzz 0.0015 0.0014 0.0048 0.0627 0.0387 0.1527 0.0000
17 H :s 0.1383 0.9368 -0.1388 0.0690 -0.1033 0.3031 0.0000
18 H :s -0.0559 -0.2511 -0.0088 0.3855 0.5360 0.4543 0.0000
19 H :s -0.0712 -0.3416 -0.2986 -3.1777 -0.1469 -3.0408 -0.0000
20 H :pz -0.0100 -0.0093 0.0035 0.0011 -0.0010 0.0005 0.0000
21 H :pz 0.0000 -0.0253 0.0177 -0.0598 -0.1353 -0.1786 -0.0000
22 H :dxx -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 -0.0053
23 H :dyy -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 0.0053
24 H :dzz 0.0014 0.0101 -0.0033 -0.0106 0.0044 0.0166 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0932 -0.2559 0.2262 0.0459 -0.0000
2 Li :s -0.6442 -0.1879 0.9011 0.3839 -0.0000
3 Li :s 10.7222 0.8918 -18.0283 -4.7232 -0.0000
4 Li :s -0.3515 2.3250 -0.3428 0.1162 -0.0000
5 Li :pz 0.0921 1.6255 -5.0073 -3.7623 -0.0000
6 Li :pz 4.5082 -0.5508 -1.7030 0.3230 0.0000
7 Li :pz -1.1588 -0.7624 2.4716 1.8205 0.0000
8 Li :dxx 0.2112 -0.0958 -0.5732 0.6306 0.6190
9 Li :dyy 0.2112 -0.0958 -0.5732 0.6306 -0.6190
10 Li :dzz 0.0731 0.2254 -0.1283 -0.3268 -0.0000
11 Li :dxx -0.5473 -0.8375 1.0510 -0.0530 -0.3965
12 Li :dyy -0.5473 -0.8375 1.0510 -0.0530 0.3965
13 Li :dzz 0.9148 -1.1074 -0.9625 0.3582 0.0000
14 Li :fxxz 0.1912 -0.1568 -0.6213 0.1223 -0.2657
15 Li :fyyz 0.1912 -0.1568 -0.6213 0.1223 0.2657
16 Li :fzzz 0.2311 -0.1414 -0.5798 0.2155 -0.0000
17 H :s -0.8149 0.4345 0.4350 -0.1159 0.0000
18 H :s 1.5657 -1.5175 -2.8487 -0.0650 0.0000
19 H :s -11.6361 1.0859 21.5758 3.3136 0.0000
20 H :pz 0.0205 0.0012 -0.0175 0.0120 0.0000
21 H :pz -0.1378 0.3262 0.3216 -0.4028 0.0000
22 H :dxx -0.0369 0.0284 0.0490 0.0465 0.0018
23 H :dyy -0.0369 0.0284 0.0490 0.0465 -0.0018
24 H :dzz -0.0475 -0.0038 0.0713 0.0718 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 -0.0000
2 Li :px -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 0.0000
3 Li :px 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000
4 Li :dxz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000
5 Li :dxz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000
6 Li :fxxx 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041
7 Li :fxyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124
8 Li :fxzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000
9 H :px 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000
10 H :px -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000
11 H :dxz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000
Orbital 8 9 10
1 Li :px -5.3062 10.9299 -3.0894
2 Li :px 1.2667 -5.8404 1.2420
3 Li :px 2.4670 -4.1596 1.2905
4 Li :dxz 0.1730 1.9804 -0.0643
5 Li :dxz -0.0483 -0.5377 0.0919
6 Li :fxxx 0.4224 -0.2504 0.1332
7 Li :fxyy 0.4224 -0.2504 0.1332
8 Li :fxzz 0.4652 0.3184 0.2358
9 H :px 0.0148 0.1142 0.4961
10 H :px -0.1671 -3.0207 -0.1432
11 H :dxz -0.0200 0.0697 -1.0329
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 0.0000
2 Li :py -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 -0.0000
3 Li :py 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000
4 Li :dyz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000
5 Li :dyz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000
6 Li :fxxy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124
7 Li :fyyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041
8 Li :fyzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000
9 H :py 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000
10 H :py -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000
11 H :dyz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000
Orbital 8 9 10
1 Li :py -5.3062 10.9299 -3.0894
2 Li :py 1.2667 -5.8404 1.2420
3 Li :py 2.4670 -4.1596 1.2905
4 Li :dyz 0.1730 1.9804 -0.0643
5 Li :dyz -0.0483 -0.5377 0.0919
6 Li :fxxy 0.4224 -0.2504 0.1332
7 Li :fyyy 0.4224 -0.2504 0.1332
8 Li :fyzz 0.4652 0.3184 0.2358
9 H :py 0.0148 0.1142 0.4961
10 H :py -0.1671 -3.0207 -0.1432
11 H :dyz -0.0200 0.0697 -1.0329
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2523 -1.2380 -0.7740 -0.3400
2 Li :dxy 1.1692 0.7931 0.4372 0.1580
3 Li :fxyz -0.0499 0.5313 -0.8536 -0.2165
4 H :dxy 0.0106 -0.0036 0.0337 1.0616
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:21 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4847
In total frozen-core per symmetry-class: 1 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 : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.7681784400570582
Iter. 1: Coupled cluster CC2 energy : -7.7681767883769153
Iter. 2: Coupled cluster CC2 energy : -7.7682370850033884
Iter. 3: Coupled cluster CC2 energy : -7.7682395534868460
Iter. 4: Coupled cluster CC2 energy : -7.7682384719097959
Iter. 5: Coupled cluster CC2 energy : -7.7682389984194664
Iter. 6: Coupled cluster CC2 energy : -7.7682389936234140
CC2 energy converged to within 0.10D-07 is -7.768238993623
Final 2-norm of the CC vector function: 4.51879479D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7387116069
Total MP2 energy: -7.7681784401
Total CC2 energy: -7.7682389936
+--------------------------------------------+
! 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: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1337913563 3.6406479995
2 0.2391705876 6.5081627517
3 0.2565919412 6.9822218978
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.634447637350294
@@ 1 2 -7.529068405995816
@@ 1 3 -7.511647052399180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7194 %
Double Excitation Contribution : 3.2806 %
||T1||/||T2|| : 5.4298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.868824 |
| 1 1 | 2 1 | 2 | | -0.217415 |
| 1 1 | 3 1 | 3 | | 0.372257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066691 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086721 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.068758 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065069 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.055239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8670 %
Double Excitation Contribution : 4.1330 %
||T1||/||T2|| : 4.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.912374 |
| 1 1 | 3 1 | 3 | | 0.298531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056144 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.096368 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.049315 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.059537 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.102751 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.044345 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.055889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8104 %
Double Excitation Contribution : 4.1896 %
||T1||/||T2|| : 4.7821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.434807 |
| 1 1 | 2 1 | 2 | | -0.208731 |
| 1 1 | 3 1 | 3 | | 0.824464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.050588 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.041606 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077999 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.050150 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.076197 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064155 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.073286 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.057589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040937
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1131372479 3.0786211223
2 0.2144489109 5.8354517087
3 0.2564354488 6.9779635216
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.655101745678350
@@ 1 2 -7.553790082694961
@@ 1 3 -7.511803544850561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5415 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4585 %
||T1||/||T2|| : 14.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.820549 |
| 1 1 | 2 1 | 2 | | -0.360936 |
| 1 1 | 3 1 | 3 | | 0.308367 |
| 1 1 | 4 1 | 4 | | -0.199566 |
| 1 1 | 6 1 | 6 | | 0.199874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023046 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026280 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028065 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.015934 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.027099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.013543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2476 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7524 %
||T1||/||T2|| : 11.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.312754 |
| 1 1 | 2 1 | 2 | | 0.777319 |
| 1 1 | 3 1 | 3 | | 0.366598 |
| 1 1 | 6 1 | 6 | | -0.338317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047074 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017973 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022291 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022779 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029971 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9531 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0469 %
||T1||/||T2|| : 9.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.452084 |
| 1 1 | 3 1 | 3 | | 0.837817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039454 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028021 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024739 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.030943 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040185 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032216 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036208 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020463
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772322984 4.8227361667
2 0.2642284740 7.1900225259
3 0.3446833724 9.3793116769
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.591006695205808
@@ 2 2 -7.504010519598786
@@ 2 3 -7.423555621234203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6535 %
Double Excitation Contribution : 4.3465 %
||T1||/||T2|| : 4.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.787233 |
| 2 1 | 2 1 | 2 | | -0.552760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072933 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080922 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068338 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073114 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.055803 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048221 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044622 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5710 %
Double Excitation Contribution : 4.4290 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.570981 |
| 2 1 | 2 1 | 2 | | 0.758980 |
| 2 1 | 4 1 | 4 | | 0.221700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058134 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076650 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.044362 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068415 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059900 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065956 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.062547 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064901 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.056392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9460 %
Double Excitation Contribution : 4.0540 %
||T1||/||T2|| : 4.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062381 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086243 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065322 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.100385 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.048511 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040269
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498684771 4.0781287111
2 0.2533529938 6.8940856537
3 0.3284135397 8.9365870098
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.618370516530030
@@ 2 2 -7.514885999872909
@@ 2 3 -7.439825453876588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5106 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4894 %
||T1||/||T2|| : 14.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.669547 |
| 2 1 | 2 1 | 2 | | -0.644381 |
| 2 1 | 3 1 | 3 | | 0.259270 |
| 2 1 | 4 1 | 4 | | -0.231078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019936 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026081 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020254 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026802 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020322 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016149 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014110 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017332 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0817 %
||T1||/||T2|| : 9.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.728341 |
| 2 1 | 2 1 | 2 | | 0.599248 |
| 2 1 | 4 1 | 4 | | 0.246206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034961 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043196 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032383 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042943 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028099 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022235 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027280 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7867 %
||T1||/||T2|| : 11.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.336014 |
| 2 1 | 3 1 | 3 | | 0.924868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019512 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020230 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033072 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036101 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029862 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.033351 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1772322984 4.8227361667
2 0.2642284740 7.1900225259
3 0.3446833724 9.3793116769
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.591006695205806
@@ 3 2 -7.504010519598785
@@ 3 3 -7.423555621234203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6535 %
Double Excitation Contribution : 4.3465 %
||T1||/||T2|| : 4.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.787233 |
| 3 1 | 2 1 | 2 | | -0.552760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072933 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080922 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068338 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073114 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.055803 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048221 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044622 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5710 %
Double Excitation Contribution : 4.4290 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.570981 |
| 3 1 | 2 1 | 2 | | 0.758980 |
| 3 1 | 4 1 | 4 | | 0.221700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058134 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076650 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.044362 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068415 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059900 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065956 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.062547 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064901 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.056392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9460 %
Double Excitation Contribution : 4.0540 %
||T1||/||T2|| : 4.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062381 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086243 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065322 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.100385 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.048511 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040269
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498684771 4.0781287111
2 0.2533529938 6.8940856537
3 0.3284135397 8.9365870098
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.618370516530028
@@ 3 2 -7.514885999872907
@@ 3 3 -7.439825453876589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5106 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4894 %
||T1||/||T2|| : 14.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.669547 |
| 3 1 | 2 1 | 2 | | -0.644381 |
| 3 1 | 3 1 | 3 | | 0.259270 |
| 3 1 | 4 1 | 4 | | -0.231078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019936 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026081 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020254 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026802 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020322 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016149 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014110 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017332 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0817 %
||T1||/||T2|| : 9.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.728341 |
| 3 1 | 2 1 | 2 | | 0.599248 |
| 3 1 | 4 1 | 4 | | 0.246206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034961 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043196 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032383 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042943 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028099 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022235 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027280 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7867 %
||T1||/||T2|| : 11.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.336014 |
| 3 1 | 3 1 | 3 | | 0.924868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019512 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020230 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033072 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036101 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029862 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.033351 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3387126470 9.2168399744
2 0.6973975817 18.9771535424
3 0.7660936745 20.8464693165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.429526346620866
@@ 4 2 -7.070841411935214
@@ 4 3 -7.002145319166713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4341 %
Double Excitation Contribution : 4.5659 %
||T1||/||T2|| : 4.5718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.973013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.080246 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090708 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083375 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.085887 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.045566 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0598 %
Double Excitation Contribution : 99.9402 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.023633 |
| 4 1 | 3 1 | 3 | | 0.005909 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004892
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4330 %
Double Excitation Contribution : 16.5670 %
||T1||/||T2|| : 2.2441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.719971 |
| 4 1 | 3 1 | 3 | | 0.555123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.218649 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.218649 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.129161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.182683
Printed all double excitations greater than 0.081405
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3392162036 9.2305424456
2 0.6971898158 18.9714999458
3 0.7652826740 20.8244008713
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.429022790052523
@@ 4 2 -7.071049177794142
@@ 4 3 -7.002956319630002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1983 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8017 %
||T1||/||T2|| : 11.1233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990779 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033433 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040798 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033554 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041368 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.019353 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.032877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8941 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1059 %
||T1||/||T2|| : 9.4566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.688736 |
| 4 1 | 3 1 | 3 | | 0.712339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046076 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.046071 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.027996 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.025278 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | -0.021306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021032
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.7682389936234140
Iter. 1: Coupled cluster CCSD energy : -7.7742166146641143
Iter. 2: Coupled cluster CCSD energy : -7.7773840534537184
Iter. 3: Coupled cluster CCSD energy : -7.7774968776627409
Iter. 4: Coupled cluster CCSD energy : -7.7775606090113021
Iter. 5: Coupled cluster CCSD energy : -7.7775613001734953
Iter. 6: Coupled cluster CCSD energy : -7.7775641679847487
Iter. 7: Coupled cluster CCSD energy : -7.7775682432804558
Iter. 8: Coupled cluster CCSD energy : -7.7775687181773749
Iter. 9: Coupled cluster CCSD energy : -7.7775685355681121
Iter. 10: Coupled cluster CCSD energy : -7.7775684588058276
Iter. 11: Coupled cluster CCSD energy : -7.7775684313450482
Iter. 12: Coupled cluster CCSD energy : -7.7775684512856378
Iter. 13: Coupled cluster CCSD energy : -7.7775684569751595
CCSD energy converged to within 0.10D-07 is -7.777568456975
Final 2-norm of the CC vector function: 1.51754223D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.7682389936
Total CCSD energy: -7.7775684570
+--------------------------------------------+
! 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: 417
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 0.1254654685 3.4140890682
2 0.2305965488 6.2748512861
3 0.2510892925 6.8324872102
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.652102988483472
@@ 1 2 -7.546971908203910
@@ 1 3 -7.526479164437951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1695 %
Double Excitation Contribution : 8.8305 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841152 |
| 1 1 | 2 1 | 2 | | -0.220199 |
| 1 1 | 3 1 | 3 | | 0.359922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6834 %
Double Excitation Contribution : 9.3166 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873292 |
| 1 1 | 3 1 | 3 | | 0.322723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5359 %
Double Excitation Contribution : 8.4641 %
||T1||/||T2|| : 3.2885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.431989 |
| 1 1 | 2 1 | 2 | | -0.233465 |
| 1 1 | 3 1 | 3 | | 0.793270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058186
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.1116770704 3.0388876690
2 0.2104176237 5.7257548033
3 0.2503566453 6.8125508659
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.665891386615339
@@ 1 2 -7.567150833264978
@@ 1 3 -7.527211811634353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
||T1||/||T2|| : 9.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829406 |
| 1 1 | 2 1 | 2 | | -0.338993 |
| 1 1 | 3 1 | 3 | | 0.320021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
||T1||/||T2|| : 7.3126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257045 |
| 1 1 | 2 1 | 2 | | 0.795766 |
| 1 1 | 3 1 | 3 | | 0.365062 |
| 1 1 | 6 1 | 6 | | -0.334203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6513 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3487 %
||T1||/||T2|| : 6.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.454907 |
| 1 1 | 3 1 | 3 | | 0.824006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030651
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1681763449 4.5763111367
2 0.2577890069 7.0147957105
3 0.3343203575 9.0973196971
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.609392112053799
@@ 2 2 -7.519779450123845
@@ 2 3 -7.443248099474964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754258 |
| 2 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.573492 |
| 2 1 | 2 1 | 2 | | 0.726933 |
| 2 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1336 %
Double Excitation Contribution : 9.8664 %
||T1||/||T2|| : 3.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062822
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1460247430 3.9735353863
2 0.2482162929 6.7543089134
3 0.3209359833 8.7331123482
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.631543713960559
@@ 2 2 -7.529352164069583
@@ 2 3 -7.456632473682017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.677301 |
| 2 1 | 2 1 | 2 | | -0.636151 |
| 2 1 | 3 1 | 3 | | 0.250309 |
| 2 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.708557 |
| 2 1 | 2 1 | 2 | | 0.613488 |
| 2 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
||T1||/||T2|| : 6.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.313731 |
| 2 1 | 3 1 | 3 | | 0.925211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029741
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1681763449 4.5763111367
2 0.2577890069 7.0147957105
3 0.3343203575 9.0973196971
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.609392112053801
@@ 3 2 -7.519779450123849
@@ 3 3 -7.443248099474966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754258 |
| 3 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.573492 |
| 3 1 | 2 1 | 2 | | 0.726933 |
| 3 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1336 %
Double Excitation Contribution : 9.8664 %
||T1||/||T2|| : 3.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062822
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1460247430 3.9735353863
2 0.2482162929 6.7543089134
3 0.3209359833 8.7331123482
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.631543713960562
@@ 3 2 -7.529352164069588
@@ 3 3 -7.456632473682019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.677301 |
| 3 1 | 2 1 | 2 | | -0.636151 |
| 3 1 | 3 1 | 3 | | 0.250309 |
| 3 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.708557 |
| 3 1 | 2 1 | 2 | | 0.613488 |
| 3 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
||T1||/||T2|| : 6.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.313731 |
| 3 1 | 3 1 | 3 | | 0.925211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029741
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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 0.3297386468 8.9726450059
2 0.5381581470 14.6440281045
3 0.6717950654 18.2804736356
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.447829810212368
@@ 4 2 -7.239410309948236
@@ 4 3 -7.105773391552676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9315 %
Double Excitation Contribution : 10.0685 %
||T1||/||T2|| : 2.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.189664
Printed all double excitations greater than 0.063462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6405 %
Double Excitation Contribution : 97.3595 %
||T1||/||T2|| : 0.1647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.070022 |
| 4 1 | 2 1 | 2 | | -0.064287 |
| 4 1 | 3 1 | 3 | | -0.131499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7954
Printed all single excitations greater than 0.032499
Printed all double excitations greater than 0.197342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6236 %
Double Excitation Contribution : 95.3764 %
||T1||/||T2|| : 0.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.117516 |
| 4 1 | 3 1 | 3 | | 0.175958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8268
Printed all single excitations greater than 0.043005
Printed all double excitations greater than 0.195322
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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 0.3300634153 8.9814824062
2 0.5285453503 14.3824506001
3 0.6560056982 17.8508230972
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.447505041718916
@@ 4 2 -7.249023106647886
@@ 4 3 -7.121562758792527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6480 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
||T1||/||T2|| : 6.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8522
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5794 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4206 %
||T1||/||T2|| : 0.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.018263 |
| 4 1 | 2 1 | 2 | | -0.061173 |
| 4 1 | 3 1 | 3 | | -0.041381 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.015224
Printed all double excitations greater than 0.199420
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.7775684569751595
Iter. 1: Coupled cluster CC3 energy : -7.7775684555864606
CC3 energy converged to within 0.10D-07 is -7.777568455586
Final 2-norm of the CC vector function: 8.19149945D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.7775684570
Total CC3 energy: -7.7775684556
+--------------------------------------------+
! 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: 417
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= 0.251089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1254654716 3.4140891528
2 0.2305965504 6.2748513307
3 0.2510892932 6.8324872279
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.652102983987273
@@ 1 2 -7.546971905176007
@@ 1 3 -7.526479162400205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1695 %
Double Excitation Contribution : 8.8305 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841152 |
| 1 1 | 2 1 | 2 | | -0.220199 |
| 1 1 | 3 1 | 3 | | 0.359922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6834 %
Double Excitation Contribution : 9.3166 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873292 |
| 1 1 | 3 1 | 3 | | 0.322723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5359 %
Double Excitation Contribution : 8.4641 %
||T1||/||T2|| : 3.2885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.431989 |
| 1 1 | 2 1 | 2 | | -0.233465 |
| 1 1 | 3 1 | 3 | | 0.793270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058186
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= 0.251089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125465 3.414089
2 0.230597 6.274851
3 0.251089 6.832487
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.526479162400202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1695 %
Double Excitation Contribution : 8.8305 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841152 |
| 1 1 | 2 1 | 2 | | -0.220199 |
| 1 1 | 3 1 | 3 | | 0.359922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6834 %
Double Excitation Contribution : 9.3166 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873292 |
| 1 1 | 3 1 | 3 | | 0.322723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5359 %
Double Excitation Contribution : 8.4641 %
||T1||/||T2|| : 3.2885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.431989 |
| 1 1 | 2 1 | 2 | | -0.233465 |
| 1 1 | 3 1 | 3 | | 0.793270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058186
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= 0.230597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125465 3.414089
2 0.230597 6.274851
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.546971905176007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1695 %
Double Excitation Contribution : 8.8305 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841152 |
| 1 1 | 2 1 | 2 | | -0.220199 |
| 1 1 | 3 1 | 3 | | 0.359922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6834 %
Double Excitation Contribution : 9.3166 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.873292 |
| 1 1 | 3 1 | 3 | | 0.322723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061046
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125465 3.414089
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.652102983987276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1695 %
Double Excitation Contribution : 8.8305 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841152 |
| 1 1 | 2 1 | 2 | | -0.220199 |
| 1 1 | 3 1 | 3 | | 0.359922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059432
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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= 0.250357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1116770683 3.0388876126
2 0.2104176259 5.7257548625
3 0.2503566480 6.8125509376
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.665891387299399
@@ 1 2 -7.567150829701155
@@ 1 3 -7.527211807609977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
||T1||/||T2|| : 9.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829406 |
| 1 1 | 2 1 | 2 | | -0.338993 |
| 1 1 | 3 1 | 3 | | 0.320021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
||T1||/||T2|| : 7.3126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257045 |
| 1 1 | 2 1 | 2 | | 0.795766 |
| 1 1 | 3 1 | 3 | | 0.365062 |
| 1 1 | 6 1 | 6 | | -0.334203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6513 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3487 %
||T1||/||T2|| : 6.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.454907 |
| 1 1 | 3 1 | 3 | | 0.824006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030651
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= 0.250357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111677 3.038888
2 0.210418 5.725755
3 0.250357 6.812551
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 -7.527211807609977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
||T1||/||T2|| : 9.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829406 |
| 1 1 | 2 1 | 2 | | -0.338993 |
| 1 1 | 3 1 | 3 | | 0.320021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
||T1||/||T2|| : 7.3126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257045 |
| 1 1 | 2 1 | 2 | | 0.795766 |
| 1 1 | 3 1 | 3 | | 0.365062 |
| 1 1 | 6 1 | 6 | | -0.334203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6513 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3487 %
||T1||/||T2|| : 6.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.454907 |
| 1 1 | 3 1 | 3 | | 0.824006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030651
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= 0.210418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111677 3.038888
2 0.210418 5.725755
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.567150829701155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
||T1||/||T2|| : 9.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829406 |
| 1 1 | 2 1 | 2 | | -0.338993 |
| 1 1 | 3 1 | 3 | | 0.320021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
||T1||/||T2|| : 7.3126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.257045 |
| 1 1 | 2 1 | 2 | | 0.795766 |
| 1 1 | 3 1 | 3 | | 0.365062 |
| 1 1 | 6 1 | 6 | | -0.334203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027098
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111677 3.038888
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.665891387299399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
||T1||/||T2|| : 9.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.829406 |
| 1 1 | 2 1 | 2 | | -0.338993 |
| 1 1 | 3 1 | 3 | | 0.320021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.334320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1681763449 4.5763111373
2 0.2577890068 7.0147957082
3 0.3343203573 9.0973196924
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.609392110642815
@@ 2 2 -7.519779448821364
@@ 2 3 -7.443248098260884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754258 |
| 2 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.573492 |
| 2 1 | 2 1 | 2 | | 0.726933 |
| 2 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1336 %
Double Excitation Contribution : 9.8664 %
||T1||/||T2|| : 3.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062822
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= 0.334320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168176 4.576311
2 0.257789 7.014796
3 0.334320 9.097320
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.443248098260884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754258 |
| 2 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.573492 |
| 2 1 | 2 1 | 2 | | 0.726933 |
| 2 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1336 %
Double Excitation Contribution : 9.8664 %
||T1||/||T2|| : 3.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062822
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= 0.257789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168176 4.576311
2 0.257789 7.014796
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.519779448821364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754258 |
| 2 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.573492 |
| 2 1 | 2 1 | 2 | | 0.726933 |
| 2 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168176 4.576311
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.609392110642815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.754258 |
| 2 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.320936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1460247442 3.9735354177
2 0.2482162954 6.7543089808
3 0.3209359858 8.7331124167
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.631543711419309
@@ 2 2 -7.529352160205184
@@ 2 3 -7.456632469774990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.677301 |
| 2 1 | 2 1 | 2 | | -0.636151 |
| 2 1 | 3 1 | 3 | | 0.250309 |
| 2 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.708557 |
| 2 1 | 2 1 | 2 | | 0.613488 |
| 2 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
||T1||/||T2|| : 6.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.313731 |
| 2 1 | 3 1 | 3 | | 0.925211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029741
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= 0.320936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146025 3.973535
2 0.248216 6.754309
3 0.320936 8.733112
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 -7.456632469774990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.677301 |
| 2 1 | 2 1 | 2 | | -0.636151 |
| 2 1 | 3 1 | 3 | | 0.250309 |
| 2 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.708557 |
| 2 1 | 2 1 | 2 | | 0.613488 |
| 2 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
||T1||/||T2|| : 6.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.313731 |
| 2 1 | 3 1 | 3 | | 0.925211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029741
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= 0.248216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146025 3.973535
2 0.248216 6.754309
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.529352160205183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.677301 |
| 2 1 | 2 1 | 2 | | -0.636151 |
| 2 1 | 3 1 | 3 | | 0.250309 |
| 2 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.708557 |
| 2 1 | 2 1 | 2 | | 0.613488 |
| 2 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146025 3.973535
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.631543711419308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.677301 |
| 2 1 | 2 1 | 2 | | -0.636151 |
| 2 1 | 3 1 | 3 | | 0.250309 |
| 2 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.334320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1681763449 4.5763111373
2 0.2577890068 7.0147957082
3 0.3343203573 9.0973196924
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.609392110642814
@@ 3 2 -7.519779448821363
@@ 3 3 -7.443248098260885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754258 |
| 3 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.573492 |
| 3 1 | 2 1 | 2 | | 0.726933 |
| 3 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1336 %
Double Excitation Contribution : 9.8664 %
||T1||/||T2|| : 3.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062822
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= 0.334320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168176 4.576311
2 0.257789 7.014796
3 0.334320 9.097320
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.443248098260886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754258 |
| 3 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.573492 |
| 3 1 | 2 1 | 2 | | 0.726933 |
| 3 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1336 %
Double Excitation Contribution : 9.8664 %
||T1||/||T2|| : 3.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.932483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062822
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= 0.257789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168176 4.576311
2 0.257789 7.014796
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.519779448821362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754258 |
| 3 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7970 %
Double Excitation Contribution : 9.2030 %
||T1||/||T2|| : 3.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.573492 |
| 3 1 | 2 1 | 2 | | 0.726933 |
| 3 1 | 4 1 | 4 | | 0.213917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060673
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168176 4.576311
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.609392110642813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0800 %
Double Excitation Contribution : 9.9200 %
||T1||/||T2|| : 3.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.754258 |
| 3 1 | 2 1 | 2 | | -0.546703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189821
Printed all double excitations greater than 0.062992
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.320936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1460247442 3.9735354177
2 0.2482162954 6.7543089808
3 0.3209359858 8.7331124167
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.631543711419308
@@ 3 2 -7.529352160205181
@@ 3 3 -7.456632469774992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.677301 |
| 3 1 | 2 1 | 2 | | -0.636151 |
| 3 1 | 3 1 | 3 | | 0.250309 |
| 3 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.708557 |
| 3 1 | 2 1 | 2 | | 0.613488 |
| 3 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
||T1||/||T2|| : 6.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.313731 |
| 3 1 | 3 1 | 3 | | 0.925211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029741
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= 0.320936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146025 3.973535
2 0.248216 6.754309
3 0.320936 8.733112
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 -7.456632469774992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.677301 |
| 3 1 | 2 1 | 2 | | -0.636151 |
| 3 1 | 3 1 | 3 | | 0.250309 |
| 3 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.708557 |
| 3 1 | 2 1 | 2 | | 0.613488 |
| 3 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
||T1||/||T2|| : 6.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.313731 |
| 3 1 | 3 1 | 3 | | 0.925211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029741
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= 0.248216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146025 3.973535
2 0.248216 6.754309
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.529352160205182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.677301 |
| 3 1 | 2 1 | 2 | | -0.636151 |
| 3 1 | 3 1 | 3 | | 0.250309 |
| 3 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
||T1||/||T2|| : 6.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.708557 |
| 3 1 | 2 1 | 2 | | 0.613488 |
| 3 1 | 4 1 | 4 | | 0.249036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030207
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146025 3.973535
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.631543711419308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
||T1||/||T2|| : 7.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.677301 |
| 3 1 | 2 1 | 2 | | -0.636151 |
| 3 1 | 3 1 | 3 | | 0.250309 |
| 3 1 | 4 1 | 4 | | -0.219689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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= 0.671795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3297386466 8.9726450009
2 0.5381581457 14.6440280673
3 0.6717950640 18.2804735971
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.447829809007154
@@ 4 2 -7.239410309925818
@@ 4 3 -7.105773391577589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9315 %
Double Excitation Contribution : 10.0685 %
||T1||/||T2|| : 2.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.189664
Printed all double excitations greater than 0.063462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6405 %
Double Excitation Contribution : 97.3595 %
||T1||/||T2|| : 0.1647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.070022 |
| 4 1 | 2 1 | 2 | | -0.064287 |
| 4 1 | 3 1 | 3 | | -0.131499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7954
Printed all single excitations greater than 0.032499
Printed all double excitations greater than 0.197342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6236 %
Double Excitation Contribution : 95.3764 %
||T1||/||T2|| : 0.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.117516 |
| 4 1 | 3 1 | 3 | | 0.175958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8268
Printed all single excitations greater than 0.043005
Printed all double excitations greater than 0.195322
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= 0.671795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329739 8.972645
2 0.538158 14.644028
3 0.671795 18.280474
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.105773391577589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9315 %
Double Excitation Contribution : 10.0685 %
||T1||/||T2|| : 2.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.189664
Printed all double excitations greater than 0.063462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6405 %
Double Excitation Contribution : 97.3595 %
||T1||/||T2|| : 0.1647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.070022 |
| 4 1 | 2 1 | 2 | | -0.064287 |
| 4 1 | 3 1 | 3 | | -0.131499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7954
Printed all single excitations greater than 0.032499
Printed all double excitations greater than 0.197342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6236 %
Double Excitation Contribution : 95.3764 %
||T1||/||T2|| : 0.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.117516 |
| 4 1 | 3 1 | 3 | | 0.175958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8268
Printed all single excitations greater than 0.043005
Printed all double excitations greater than 0.195322
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= 0.538158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329739 8.972645
2 0.538158 14.644028
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.239410309925818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9315 %
Double Excitation Contribution : 10.0685 %
||T1||/||T2|| : 2.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.189664
Printed all double excitations greater than 0.063462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6405 %
Double Excitation Contribution : 97.3595 %
||T1||/||T2|| : 0.1647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.070022 |
| 4 1 | 2 1 | 2 | | -0.064287 |
| 4 1 | 3 1 | 3 | | -0.131499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7954
Printed all single excitations greater than 0.032499
Printed all double excitations greater than 0.197342
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329739 8.972645
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.447829809007155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9315 %
Double Excitation Contribution : 10.0685 %
||T1||/||T2|| : 2.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.189664
Printed all double excitations greater than 0.063462
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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= 0.656006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3300634177 8.9814824735
2 0.5285453489 14.3824505624
3 0.6560056968 17.8508230598
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.447505037857587
@@ 4 2 -7.249023106647879
@@ 4 3 -7.121562758778653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6480 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
||T1||/||T2|| : 6.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8522
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5794 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4206 %
||T1||/||T2|| : 0.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.018263 |
| 4 1 | 2 1 | 2 | | -0.061173 |
| 4 1 | 3 1 | 3 | | -0.041381 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.015224
Printed all double excitations greater than 0.199420
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= 0.656006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330063 8.981482
2 0.528545 14.382451
3 0.656006 17.850823
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.121562758778653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6480 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
||T1||/||T2|| : 6.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8522
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5794 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4206 %
||T1||/||T2|| : 0.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.018263 |
| 4 1 | 2 1 | 2 | | -0.061173 |
| 4 1 | 3 1 | 3 | | -0.041381 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.015224
Printed all double excitations greater than 0.199420
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= 0.528545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330063 8.981482
2 0.528545 14.382451
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.249023106647879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6480 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
||T1||/||T2|| : 6.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8522
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330063 8.981482
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.447505037857587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6480 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
||T1||/||T2|| : 6.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7387116069
Total MP2 energy: -7.7681784401
Total CC2 energy: -7.7682389936
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1337914 | 3.64065 | 29363.808 | 96.72 |
| ^1A1 | 2 | 0.2391706 | 6.50816 | 52491.876 | 95.87 |
| ^1A1 | 3 | 0.2565919 | 6.98222 | 56315.421 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1131372 | 3.07862 | 24830.756 | 99.54 |
| ^3A1 | 2 | 0.2144489 | 5.83545 | 47066.095 | 99.25 |
| ^3A1 | 3 | 0.2564354 | 6.97796 | 56281.075 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1772323 | 4.82274 | 38897.993 | 95.65 |
| ^1B1 | 2 | 0.2642285 | 7.19002 | 57991.446 | 95.57 |
| ^1B1 | 3 | 0.3446834 | 9.37931 | 75649.255 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1498685 | 4.07813 | 32892.328 | 99.51 |
| ^3B1 | 2 | 0.2533530 | 6.89409 | 55604.554 | 98.92 |
| ^3B1 | 3 | 0.3284135 | 8.93659 | 72078.440 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1772323 | 4.82274 | 38897.993 | 95.65 |
| ^1B2 | 2 | 0.2642285 | 7.19002 | 57991.446 | 95.57 |
| ^1B2 | 3 | 0.3446834 | 9.37931 | 75649.255 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1498685 | 4.07813 | 32892.328 | 99.51 |
| ^3B2 | 2 | 0.2533530 | 6.89409 | 55604.554 | 98.92 |
| ^3B2 | 3 | 0.3284135 | 8.93659 | 72078.440 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3387126 | 9.21684 | 74338.833 | 95.43 |
| ^1A2 | 2 | 0.6973976 | 18.97715 | 153061.076 | 0.06 |
| ^1A2 | 3 | 0.7660937 | 20.84647 | 168138.125 | 83.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3392162 | 9.23054 | 74449.351 | 99.20 |
| ^3A2 | 2 | 0.6971898 | 18.97150 | 153015.476 | 0.00 |
| ^3A2 | 3 | 0.7652827 | 20.82440 | 167960.131 | 98.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6344476374
2 ^1A1 -7.5290684060
3 ^1A1 -7.5116470524
1 ^3A1 -7.6551017457
2 ^3A1 -7.5537900827
3 ^3A1 -7.5118035449
1 ^1B1 -7.5910066952
2 ^1B1 -7.5040105196
3 ^1B1 -7.4235556212
1 ^3B1 -7.6183705165
2 ^3B1 -7.5148859999
3 ^3B1 -7.4398254539
1 ^1B2 -7.5910066952
2 ^1B2 -7.5040105196
3 ^1B2 -7.4235556212
1 ^3B2 -7.6183705165
2 ^3B2 -7.5148859999
3 ^3B2 -7.4398254539
1 ^1A2 -7.4295263466
2 ^1A2 -7.0708414119
3 ^1A2 -7.0021453192
1 ^3A2 -7.4290227901
2 ^3A2 -7.0710491778
3 ^3A2 -7.0029563196
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.7682389936
Total CCSD energy: -7.7775684570
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1254655 | 3.41409 | 27536.487 | 91.17 |
| ^1A1 | 2 | 0.2305965 | 6.27485 | 50610.092 | 90.68 |
| ^1A1 | 3 | 0.2510893 | 6.83249 | 55107.729 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1116771 | 3.03889 | 24510.284 | 98.82 |
| ^3A1 | 2 | 0.2104176 | 5.72575 | 46181.330 | 98.16 |
| ^3A1 | 3 | 0.2503566 | 6.81255 | 54946.932 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
| ^1B1 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
| ^1B1 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1460247 | 3.97354 | 32048.726 | 98.39 |
| ^3B1 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
| ^3B1 | 3 | 0.3209360 | 8.73311 | 70437.306 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
| ^1B2 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
| ^1B2 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1460247 | 3.97354 | 32048.726 | 98.39 |
| ^3B2 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
| ^3B2 | 3 | 0.3209360 | 8.73311 | 70437.306 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3297386 | 8.97265 | 72369.267 | 89.93 |
| ^1A2 | 2 | 0.5381581 | 14.64403 | 118112.060 | 2.64 |
| ^1A2 | 3 | 0.6717951 | 18.28047 | 147441.973 | 4.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3300634 | 8.98148 | 72440.546 | 97.65 |
| ^3A2 | 2 | 0.5285454 | 14.38245 | 116002.295 | 0.00 |
| ^3A2 | 3 | 0.6560057 | 17.85082 | 143976.607 | 0.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6521029885
2 ^1A1 -7.5469719082
3 ^1A1 -7.5264791644
1 ^3A1 -7.6658913866
2 ^3A1 -7.5671508333
3 ^3A1 -7.5272118116
1 ^1B1 -7.6093921121
2 ^1B1 -7.5197794501
3 ^1B1 -7.4432480995
1 ^3B1 -7.6315437140
2 ^3B1 -7.5293521641
3 ^3B1 -7.4566324737
1 ^1B2 -7.6093921121
2 ^1B2 -7.5197794501
3 ^1B2 -7.4432480995
1 ^3B2 -7.6315437140
2 ^3B2 -7.5293521641
3 ^3B2 -7.4566324737
1 ^1A2 -7.4478298102
2 ^1A2 -7.2394103099
3 ^1A2 -7.1057733916
1 ^3A2 -7.4475050417
2 ^3A2 -7.2490231066
3 ^3A2 -7.1215627588
Total SCF energy: -7.7387116069
Total RSTAR energy: -7.7775684570
Total CC3 energy: -7.7775684556
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1254655 | 3.41409 | 27536.488 | 91.17 |
| ^1A1 | 2 | 0.2305966 | 6.27485 | 50610.092 | 90.68 |
| ^1A1 | 3 | 0.2510893 | 6.83249 | 55107.730 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1116771 | 3.03889 | 24510.283 | 98.82 |
| ^3A1 | 2 | 0.2104176 | 5.72575 | 46181.330 | 98.16 |
| ^3A1 | 3 | 0.2503566 | 6.81255 | 54946.933 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
| ^1B1 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
| ^1B1 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1460247 | 3.97354 | 32048.727 | 98.39 |
| ^3B1 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
| ^3B1 | 3 | 0.3209360 | 8.73311 | 70437.307 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
| ^1B2 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
| ^1B2 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1460247 | 3.97354 | 32048.727 | 98.39 |
| ^3B2 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
| ^3B2 | 3 | 0.3209360 | 8.73311 | 70437.307 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3297386 | 8.97265 | 72369.267 | 89.93 |
| ^1A2 | 2 | 0.5381581 | 14.64403 | 118112.060 | 2.64 |
| ^1A2 | 3 | 0.6717951 | 18.28047 | 147441.973 | 4.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3300634 | 8.98148 | 72440.546 | 97.65 |
| ^3A2 | 2 | 0.5285453 | 14.38245 | 116002.295 | 0.00 |
| ^3A2 | 3 | 0.6560057 | 17.85082 | 143976.607 | 0.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6521029840
2 ^1A1 -7.5469719052
3 ^1A1 -7.5264791624
1 ^3A1 -7.6658913873
2 ^3A1 -7.5671508297
3 ^3A1 -7.5272118076
1 ^1B1 -7.6093921106
2 ^1B1 -7.5197794488
3 ^1B1 -7.4432480983
1 ^3B1 -7.6315437114
2 ^3B1 -7.5293521602
3 ^3B1 -7.4566324698
1 ^1B2 -7.6093921106
2 ^1B2 -7.5197794488
3 ^1B2 -7.4432480983
1 ^3B2 -7.6315437114
2 ^3B2 -7.5293521602
3 ^3B2 -7.4566324698
1 ^1A2 -7.4478298090
2 ^1A2 -7.2394103099
3 ^1A2 -7.1057733916
1 ^3A2 -7.4475050379
2 ^3A2 -7.2490231066
3 ^3A2 -7.1215627588
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 279.793 45.631
Date and time (Linux) : Wed Oct 9 17:26:07 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 41 seconds
Total wall time used in DALTON: 45.75 seconds
Date and time (Linux) : Wed Oct 9 17:26:07 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink