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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-24.out
Pierre-Francois Loos 1f055f22a6 data
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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 17:24:07 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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 -0.30144956 Isotope 1
1 : 0.00000000 0.00000000 2.09855044 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 -0.3014495571
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.421406 0.000000 1.000000 0.000000
IC 1.421406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 355548.74 MHz ( 11.859830 cm-1)
@ Nuclear repulsion energy : 1.250000000000 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 1.19420177 3.03535794 10.12486426
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 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.07 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
-2.495534 -0.577363 -0.165109 -0.065994
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 17:24:07 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-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 )
@ 1 -7.93106484012 6.88D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.947415
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.96319601483 1.42D-01 -3.21D-02 2 0 0 0
Virial theorem: -V/T = 1.972706
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.96576869315 2.56D-02 -2.57D-03 2 0 0 0
Virial theorem: -V/T = 1.976530
@ MULPOP Li 0.27; H -0.27;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.96593042057 5.08D-03 -1.62D-04 2 0 0 0
Virial theorem: -V/T = 1.976904
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 5 -7.96594261441 1.19D-03 -1.22D-05 2 0 0 0
Virial theorem: -V/T = 1.976922
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 6 -7.96594346034 2.60D-04 -8.46D-07 2 0 0 0
Virial theorem: -V/T = 1.976944
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 7 -7.96594349993 2.54D-05 -3.96D-08 2 0 0 0
Virial theorem: -V/T = 1.976952
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 8 -7.96594350019 2.28D-06 -2.57D-10 2 0 0 0
Virial theorem: -V/T = 1.976953
@ MULPOP Li 0.24; H -0.24;
-----------------------------------------------------------------------------
@ 9 -7.96594350019 3.64D-07 -1.74D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.965943500190 3.64D-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 -2.42209387 -0.31703473 0.00420833 0.06894598 0.10690356
0.20223696 0.23325370 0.27249348 0.38840962 0.47109207
0.61816604 0.73136750 0.78464923 0.82694277 0.97270540
1.26047605 1.33216944 1.80391847 2.89485027 3.74580494
4.01292325 4.68509423
2 B1 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947
0.74318243 0.76319481 0.95507184 1.48684032 3.74681713
4.53713387
3 B2 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947
0.74318243 0.76319481 0.95507184 1.48684032 3.74681713
4.53713387
4 A2 0.23325370 0.73136750 0.78464923 3.74580494
E(LUMO) : 0.00420833 au (symmetry 1)
- E(HOMO) : -0.31703473 au (symmetry 1)
------------------------------------------
gap : 0.32124305 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.191 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.965943500190
@ Nuclear repulsion: 1.250000000000
@ Electronic energy: -9.215943500190
@ Final gradient norm: 0.000000363931
Date and time (Linux) : Wed Oct 9 17:24:07 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9916 -0.0116 -0.0263 0.0099 -0.0538 -0.0870 -0.0000
2 Li :s -0.0303 0.8402 0.1558 -0.0059 -0.9111 -0.7323 -0.0000
3 Li :s -0.0205 -0.1472 -0.3689 0.8727 -1.1106 -0.3273 0.0000
4 Li :s 0.0143 -0.3470 1.0999 -0.8637 2.8943 1.0313 0.0000
5 Li :pz -0.1390 0.8865 -0.3503 0.2139 0.6277 0.2982 0.0000
6 Li :pz 0.0685 -0.3778 0.1168 1.3003 0.4248 -0.9881 -0.0000
7 Li :pz 0.0541 -0.3321 -0.3973 -1.4965 -0.6248 0.3325 -0.0000
8 Li :dxx 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 0.1229
9 Li :dyy 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 -0.1229
10 Li :dzz -0.0056 0.0189 0.0206 -0.0502 0.1100 -0.0568 0.0000
11 Li :dxx 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 -0.5828
12 Li :dyy 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 0.5828
13 Li :dzz 0.0031 -0.0101 -0.0181 0.2622 -0.3975 0.5336 -0.0000
14 Li :fxxz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 0.0234
15 Li :fyyz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 -0.0234
16 Li :fzzz 0.0001 0.0002 0.0004 -0.0142 -0.0080 0.0646 0.0000
17 H :s 0.0069 0.7838 -0.1136 0.1110 0.0106 0.2887 0.0000
18 H :s 0.0339 -0.1374 0.0028 0.1609 -0.1153 -0.0987 -0.0000
19 H :s 0.0074 -0.0274 -0.0884 -0.8808 -0.0823 -0.2952 -0.0000
21 H :pz -0.0092 -0.0094 0.0038 -0.0185 0.0589 -0.0885 0.0000
24 H :dzz -0.0005 0.0039 0.0002 -0.0056 0.0003 0.0165 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0129 0.1193 0.0683 -0.1530 -0.0000
2 Li :s -0.0043 -0.5418 -0.0740 -0.4423 0.0000
3 Li :s 4.3933 1.1907 -5.8101 -1.9231 0.0000
4 Li :s -0.4299 -1.8147 -0.3439 0.5608 -0.0000
5 Li :pz -0.7930 0.6560 -3.9764 -0.7286 0.0000
6 Li :pz 4.8812 -0.2402 -0.5015 -1.1952 -0.0000
7 Li :pz -0.7189 -0.1698 1.6212 0.5394 -0.0000
8 Li :dxx 0.0672 -0.1334 -0.1389 0.4525 0.6067
9 Li :dyy 0.0672 -0.1334 -0.1389 0.4525 -0.6067
10 Li :dzz -0.1457 -0.4548 0.0495 -0.4161 0.0000
11 Li :dxx -0.3143 0.6285 0.5612 -0.2435 -0.3903
12 Li :dyy -0.3143 0.6285 0.5612 -0.2435 0.3903
13 Li :dzz 1.3725 1.0992 -1.1541 -0.0051 0.0000
14 Li :fxxz -0.0072 0.1213 -0.2923 0.0316 -0.2793
15 Li :fyyz -0.0072 0.1213 -0.2923 0.0316 0.2793
16 Li :fzzz 0.0165 0.0683 -0.2544 0.0954 0.0000
17 H :s -0.6082 -0.3223 0.3450 -0.0339 0.0000
18 H :s 0.9025 0.6624 -1.1187 -1.0067 -0.0000
19 H :s -6.1140 -1.3176 8.7974 3.0536 -0.0000
20 H :pz 0.0025 0.0167 0.0323 0.0257 -0.0000
21 H :pz -0.0098 -0.1591 0.0198 -0.2685 0.0000
22 H :dxx -0.0292 -0.0142 0.0410 0.0470 0.0039
23 H :dyy -0.0292 -0.0142 0.0410 0.0470 -0.0039
24 H :dzz -0.0295 -0.0128 0.0309 0.0559 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000
2 Li :px -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000
3 Li :px 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000
4 Li :dxz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000
5 Li :dxz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 0.0000
6 Li :fxxx 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041
7 Li :fxyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124
8 Li :fxzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000
9 H :px 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000
10 H :px 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 0.0000
11 H :dxz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000
Orbital 8 9 10
1 Li :px -5.7138 -3.1537 1.5539
2 Li :px 1.5097 1.8205 -0.7615
3 Li :px 2.6140 1.1706 -0.6088
4 Li :dxz 0.1024 -1.3409 0.3290
5 Li :dxz -0.0056 0.1660 -0.2016
6 Li :fxxx 0.4269 0.1004 -0.0567
7 Li :fxyy 0.4269 0.1004 -0.0567
8 Li :fxzz 0.4684 -0.6188 -0.0143
9 H :px 0.0114 -0.1425 -0.3854
10 H :px -0.1475 2.1709 0.0087
11 H :dxz 0.0003 -0.0106 0.9855
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000
2 Li :py -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000
3 Li :py 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000
4 Li :dyz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000
5 Li :dyz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 -0.0000
6 Li :fxxy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124
7 Li :fyyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041
8 Li :fyzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000
9 H :py 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000
10 H :py 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 -0.0000
11 H :dyz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000
Orbital 8 9 10
1 Li :py -5.7138 -3.1537 1.5539
2 Li :py 1.5097 1.8205 -0.7615
3 Li :py 2.6140 1.1706 -0.6088
4 Li :dyz 0.1024 -1.3409 0.3290
5 Li :dyz -0.0056 0.1660 -0.2016
6 Li :fxxy 0.4269 0.1004 -0.0567
7 Li :fyyy 0.4269 0.1004 -0.0567
8 Li :fyzz 0.4684 -0.6188 -0.0143
9 H :py 0.0114 -0.1425 -0.3854
10 H :py -0.1475 2.1709 0.0087
11 H :dyz 0.0003 -0.0106 0.9855
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2458 -1.2135 -0.8056 -0.1685
2 Li :dxy 1.1656 0.7806 0.4610 0.0573
3 Li :fxyz -0.0469 0.5586 -0.8332 -0.2013
4 H :dxy 0.0039 -0.0079 0.0193 1.0328
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 17:24:07 2019
Host name : nazare066.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -8.0103197148300307
Iter. 1: Coupled cluster CC2 energy : -8.0103170730436322
Iter. 2: Coupled cluster CC2 energy : -8.0104323052053701
Iter. 3: Coupled cluster CC2 energy : -8.0104348262946026
Iter. 4: Coupled cluster CC2 energy : -8.0104325139628418
Iter. 5: Coupled cluster CC2 energy : -8.0104330024077051
Iter. 6: Coupled cluster CC2 energy : -8.0104330199806490
Iter. 7: Coupled cluster CC2 energy : -8.0104330042650034
Iter. 8: Coupled cluster CC2 energy : -8.0104330062983351
CC2 energy converged to within 0.10D-07 is -8.010433006298
Final 2-norm of the CC vector function: 3.04249608D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9659435002
Total MP2 energy: -8.0103197148
Total CC2 energy: -8.0104330063
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531696054 4.1679569819
2 0.2486871371 6.7671212366
3 0.2701220592 7.3503951362
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.857263400893953
@@ 1 2 -7.761745869164659
@@ 1 3 -7.740310947107040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2574 %
Double Excitation Contribution : 3.7426 %
||T1||/||T2|| : 5.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.894534 |
| 1 1 | 2 2 | 24 | | -0.203575 |
| 1 1 | 3 2 | 25 | | -0.320743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.077279 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.098107 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.073940 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.061069 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.063375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3722 %
Double Excitation Contribution : 3.6278 %
||T1||/||T2|| : 5.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.897249 |
| 1 1 | 3 2 | 25 | | -0.370757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054461 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092892 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.054719 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.056440 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.078852 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.057253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9390 %
Double Excitation Contribution : 4.0610 %
||T1||/||T2|| : 4.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.387152 |
| 1 1 | 2 2 | 24 | | 0.305190 |
| 1 1 | 3 2 | 25 | | 0.826472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.043287 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083289 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081112 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068058 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.064869 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1352732923 3.6809735302
2 0.2247720076 6.1163574593
3 0.2690246105 7.3205320395
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.875159713995819
@@ 1 2 -7.785660998668257
@@ 1 3 -7.741408395753801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4855 %
Double Excitation Contribution (+/-): 0.0068 % / 0.5077 %
||T1||/||T2|| : 13.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.850012 |
| 1 1 | 2 2 | 24 | | -0.356409 |
| 1 1 | 3 2 | 25 | | -0.256440 |
| 1 1 | 4 2 | 26 | | -0.215759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.026916 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.029217 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026400 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3159 %
Double Excitation Contribution (+/-): 0.0031 % / 0.6810 %
||T1||/||T2|| : 12.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.283002 |
| 1 1 | 2 2 | 24 | | 0.795040 |
| 1 1 | 3 2 | 25 | | -0.410865 |
| 1 1 | 6 2 | 28 | | -0.260988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045103 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017524 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021492 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026310 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9752 %
Double Excitation Contribution (+/-): 0.0052 % / 1.0196 %
||T1||/||T2|| : 9.8275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.416984 |
| 1 1 | 2 2 | 24 | | 0.253763 |
| 1 1 | 3 2 | 25 | | 0.830667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041584 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029910 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024845 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.023724 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041282 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032901 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029795 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.030632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020247
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1899373573 5.1684584064
2 0.2756106074 7.4997461305
3 0.3541844740 9.6378498037
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.820495648959346
@@ 2 2 -7.734822398890921
@@ 2 3 -7.656248532280644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5932 %
Double Excitation Contribution : 4.4068 %
||T1||/||T2|| : 4.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.818816 |
| 2 1 | 2 2 | 13 | | -0.507671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077207 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.086577 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.072850 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.063924 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.061989 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048350 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044080 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7312 %
Double Excitation Contribution : 4.2688 %
||T1||/||T2|| : 4.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.527160 |
| 2 1 | 2 2 | 13 | | 0.796405 |
| 2 1 | 4 2 | 15 | | 0.198309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051012 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070355 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.052155 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.066982 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073945 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.070229 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.057607 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.064359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2129 %
Double Excitation Contribution : 3.7871 %
||T1||/||T2|| : 5.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.966961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060768 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083754 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065970 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.085120 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042926 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038921
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699315964 4.6240739599
2 0.2665713762 7.2537761374
3 0.3335045811 9.0751212910
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.840501409868733
@@ 2 2 -7.743861630088799
@@ 2 3 -7.676928425238384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.0049 % / 0.5467 %
||T1||/||T2|| : 13.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.730575 |
| 2 1 | 2 2 | 13 | | -0.590566 |
| 2 1 | 3 2 | 14 | | 0.275747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.023528 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030352 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023438 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025299 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.024629 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016080 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0092 %
Double Excitation Contribution (+/-): 0.0042 % / 0.9865 %
||T1||/||T2|| : 9.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.667031 |
| 2 1 | 2 2 | 13 | | 0.669162 |
| 2 1 | 3 2 | 14 | | -0.213704 |
| 2 1 | 4 2 | 15 | | 0.211371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032247 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040648 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.029975 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032735 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027219 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025180 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030878 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021615 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022646 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.021144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2614 %
Double Excitation Contribution (+/-): 0.0046 % / 0.7340 %
||T1||/||T2|| : 11.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.350930 |
| 2 1 | 3 2 | 14 | | 0.918551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020790 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018538 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018512 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032579 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035496 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.025190 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017188
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1899373573 5.1684584064
2 0.2756106074 7.4997461305
3 0.3541844740 9.6378498037
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.820495648959343
@@ 3 2 -7.734822398890922
@@ 3 3 -7.656248532280646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5932 %
Double Excitation Contribution : 4.4068 %
||T1||/||T2|| : 4.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.818816 |
| 3 1 | 2 2 | 13 | | -0.507671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077207 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.086577 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.072850 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.063924 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.061989 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048350 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044080 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7312 %
Double Excitation Contribution : 4.2688 %
||T1||/||T2|| : 4.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.527160 |
| 3 1 | 2 2 | 13 | | 0.796405 |
| 3 1 | 4 2 | 15 | | 0.198309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051012 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070355 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.052155 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.066982 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073945 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.070229 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.057607 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.064359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2129 %
Double Excitation Contribution : 3.7871 %
||T1||/||T2|| : 5.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.966961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060768 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083754 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065970 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.085120 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042926 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699315964 4.6240739599
2 0.2665713762 7.2537761374
3 0.3335045811 9.0751212910
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.840501409868732
@@ 3 2 -7.743861630088800
@@ 3 3 -7.676928425238384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.0049 % / 0.5467 %
||T1||/||T2|| : 13.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.730575 |
| 3 1 | 2 2 | 13 | | -0.590566 |
| 3 1 | 3 2 | 14 | | 0.275747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.023528 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030352 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023438 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025299 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.024629 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016080 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0092 %
Double Excitation Contribution (+/-): 0.0042 % / 0.9865 %
||T1||/||T2|| : 9.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.667031 |
| 3 1 | 2 2 | 13 | | 0.669162 |
| 3 1 | 3 2 | 14 | | -0.213704 |
| 3 1 | 4 2 | 15 | | 0.211371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032247 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040648 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.029975 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032735 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027219 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025180 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030878 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021615 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022646 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.021144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2614 %
Double Excitation Contribution (+/-): 0.0046 % / 0.7340 %
||T1||/||T2|| : 11.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.350930 |
| 3 1 | 3 2 | 14 | | 0.918551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020790 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018538 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018512 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032579 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035496 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.025190 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017188
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3490618707 9.4984566761
2 0.7067806250 19.2324791383
3 0.7864484440 21.4003507711
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.661371135619441
@@ 4 2 -7.303652381325205
@@ 4 3 -7.223984562294785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6187 %
Double Excitation Contribution : 4.3813 %
||T1||/||T2|| : 4.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.974446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.081976 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.092521 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.086113 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.071308 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.070467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0581 %
Double Excitation Contribution : 99.9419 %
||T1||/||T2|| : 0.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.023491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004820
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6007 %
Double Excitation Contribution : 32.3993 %
||T1||/||T2|| : 1.4445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.593624 |
| 4 1 | 3 2 | 7 | | 0.562879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.365725 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.365729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.164439
Printed all double excitations greater than 0.113841
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3495631582 9.5120974042
2 0.7065733835 19.2268398117
3 0.7888942764 21.4669052553
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.660869848070904
@@ 4 2 -7.303859622769693
@@ 4 3 -7.221538729931439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2185 %
Double Excitation Contribution (+/-): 0.0041 % / 0.7773 %
||T1||/||T2|| : 11.2679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.991648 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.034628 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.041899 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034881 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.034676 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.035263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2268 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 2 2 | 12 12 | (-) 254 | 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 : 21.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3426 %
Double Excitation Contribution (+/-): 0.0036 % / 3.6537 %
||T1||/||T2|| : 5.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.590785 |
| 4 1 | 3 2 | 7 | | -0.780305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.121297 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.121304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038249
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0104330062983351
Iter. 1: Coupled cluster CCSD energy : -8.0179427901522526
Iter. 2: Coupled cluster CCSD energy : -8.0209221135530218
Iter. 3: Coupled cluster CCSD energy : -8.0209452670496031
Iter. 4: Coupled cluster CCSD energy : -8.0209469771378306
Iter. 5: Coupled cluster CCSD energy : -8.0209564182957713
Iter. 6: Coupled cluster CCSD energy : -8.0209605044298016
Iter. 7: Coupled cluster CCSD energy : -8.0209614296264888
Iter. 8: Coupled cluster CCSD energy : -8.0209613921903813
Iter. 9: Coupled cluster CCSD energy : -8.0209613113534459
Iter. 10: Coupled cluster CCSD energy : -8.0209612689695895
Iter. 11: Coupled cluster CCSD energy : -8.0209612589884109
CCSD energy converged to within 0.10D-07 is -8.020961258988
Final 2-norm of the CC vector function: 7.95944247D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9659435002
Total RSTAR energy: -8.0104330063
Total CCSD energy: -8.0209612590
+--------------------------------------------+
! 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: 1576
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 0.1451065659 3.9485505152
2 0.2412418269 6.5645240405
3 0.2648417250 7.2067099344
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.875854693119822
@@ 1 2 -7.779719432044166
@@ 1 3 -7.756119533966149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6905 %
Double Excitation Contribution : 8.3095 %
||T1||/||T2|| : 3.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.867989 |
| 1 1 | 2 2 | 24 | | -0.209480 |
| 1 1 | 3 2 | 25 | | -0.316741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091644 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131909 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.113251 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.103311 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1621 %
Double Excitation Contribution : 7.8379 %
||T1||/||T2|| : 3.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.867721 |
| 1 1 | 3 2 | 25 | | -0.379910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076933 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114759 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089730 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.126524 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3688 %
Double Excitation Contribution : 7.6312 %
||T1||/||T2|| : 3.4791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.393978 |
| 1 1 | 2 2 | 24 | | 0.310350 |
| 1 1 | 3 2 | 25 | | 0.798906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087903 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102461 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.093789 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096203 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.104609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192217
Printed all double excitations greater than 0.055249
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.1323902874 3.6025229773
2 0.2215484505 6.0286400084
3 0.2636549523 7.1744162046
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888570971545739
@@ 1 2 -7.799412808461091
@@ 1 3 -7.757306306734776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.0091 % / 1.2055 %
||T1||/||T2|| : 9.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.855994 |
| 1 1 | 2 2 | 24 | | -0.334616 |
| 1 1 | 3 2 | 25 | | -0.272112 |
| 1 1 | 4 2 | 26 | | -0.203230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036789 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040107 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043036 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051425 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4959 %
Double Excitation Contribution (+/-): 0.0033 % / 1.5009 %
||T1||/||T2|| : 8.0922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.231676 |
| 1 1 | 2 2 | 24 | | 0.808736 |
| 1 1 | 3 2 | 25 | | -0.413112 |
| 1 1 | 6 2 | 28 | | -0.256170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056743 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026397 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034697 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.036953 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045186 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025257 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9576 %
Double Excitation Contribution (+/-): 0.0061 % / 2.0362 %
||T1||/||T2|| : 6.9255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.422633 |
| 1 1 | 2 2 | 24 | | 0.271413 |
| 1 1 | 3 2 | 25 | | 0.817883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044498 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041142 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032454 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032874 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030406 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052056 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046807 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.047964 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1820127526 4.9528189430
2 0.2696086853 7.3364255213
3 0.3453277467 9.3968459941
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838948506355677
@@ 2 2 -7.751352573715101
@@ 2 3 -7.675633512279710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1843 %
Double Excitation Contribution : 8.8157 %
||T1||/||T2|| : 3.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.788792 |
| 2 1 | 2 2 | 13 | | -0.508937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089326 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.106430 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.095923 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.098682 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.103876 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063731 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069081 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071055 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190981
Printed all double excitations greater than 0.059383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8611 %
Double Excitation Contribution : 8.1389 %
||T1||/||T2|| : 3.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.536667 |
| 2 1 | 2 2 | 13 | | 0.765289 |
| 2 1 | 4 2 | 15 | | 0.196636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075006 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073995 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067073 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.084433 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.095944 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.095752 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089417 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5414 %
Double Excitation Contribution : 8.4586 %
||T1||/||T2|| : 3.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.939598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091036 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125442 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103442 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133157 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119940 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191355
Printed all double excitations greater than 0.058167
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1650526884 4.4913121189
2 0.2618632671 7.1256619717
3 0.3273892092 8.9087135565
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855908570589492
@@ 2 2 -7.759097991881054
@@ 2 3 -7.693572049833768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4494 %
Double Excitation Contribution (+/-): 0.0067 % / 1.5439 %
||T1||/||T2|| : 7.9682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.731559 |
| 2 1 | 2 2 | 13 | | -0.587641 |
| 2 1 | 3 2 | 14 | | 0.264963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035124 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043969 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037836 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041809 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.043951 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025003 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030704 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027815 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027838 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0373 %
Double Excitation Contribution (+/-): 0.0051 % / 1.9576 %
||T1||/||T2|| : 7.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.656709 |
| 2 1 | 2 2 | 13 | | 0.675186 |
| 2 1 | 3 2 | 14 | | -0.201408 |
| 2 1 | 4 2 | 15 | | 0.214886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036008 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045569 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038770 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045833 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045026 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033656 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041656 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034340 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037097 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1675 %
Double Excitation Contribution (+/-): 0.0052 % / 1.8273 %
||T1||/||T2|| : 7.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.325311 |
| 2 1 | 3 2 | 14 | | 0.922131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048972 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054424 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046301 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046690 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027074
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1820127526 4.9528189430
2 0.2696086853 7.3364255213
3 0.3453277467 9.3968459941
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838948506355675
@@ 3 2 -7.751352573715100
@@ 3 3 -7.675633512279711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1843 %
Double Excitation Contribution : 8.8157 %
||T1||/||T2|| : 3.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.788792 |
| 3 1 | 2 2 | 13 | | -0.508937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089326 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.106430 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.095923 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.098682 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.103876 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063731 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069081 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071055 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190981
Printed all double excitations greater than 0.059383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8611 %
Double Excitation Contribution : 8.1389 %
||T1||/||T2|| : 3.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.536667 |
| 3 1 | 2 2 | 13 | | 0.765289 |
| 3 1 | 4 2 | 15 | | 0.196636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075006 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073995 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067073 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.084433 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.095944 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.095752 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089417 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5414 %
Double Excitation Contribution : 8.4586 %
||T1||/||T2|| : 3.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.939598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091036 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125442 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103442 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133157 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119940 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191355
Printed all double excitations greater than 0.058167
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1650526884 4.4913121189
2 0.2618632671 7.1256619717
3 0.3273892092 8.9087135565
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855908570589494
@@ 3 2 -7.759097991881055
@@ 3 3 -7.693572049833769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4494 %
Double Excitation Contribution (+/-): 0.0067 % / 1.5439 %
||T1||/||T2|| : 7.9682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.731559 |
| 3 1 | 2 2 | 13 | | -0.587641 |
| 3 1 | 3 2 | 14 | | 0.264963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035124 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043969 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037836 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041809 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.043951 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025003 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030704 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027815 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027838 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0373 %
Double Excitation Contribution (+/-): 0.0051 % / 1.9576 %
||T1||/||T2|| : 7.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.656709 |
| 3 1 | 2 2 | 13 | | 0.675186 |
| 3 1 | 3 2 | 14 | | -0.201408 |
| 3 1 | 4 2 | 15 | | 0.214886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036008 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045569 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038770 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045833 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045026 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033656 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041656 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034340 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037097 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1675 %
Double Excitation Contribution (+/-): 0.0052 % / 1.8273 %
||T1||/||T2|| : 7.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.325311 |
| 3 1 | 3 2 | 14 | | 0.922131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048972 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054424 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046301 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046690 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027074
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3416213650 9.2959902172
2 0.5937263458 16.1561157103
3 0.7170185842 19.5110681809
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.679339893993701
@@ 4 2 -7.427234913220786
@@ 4 3 -7.303942674767948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3674 %
Double Excitation Contribution : 8.6326 %
||T1||/||T2|| : 3.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.952122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101475 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.123289 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110842 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.115858 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.121795 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.058875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2286 %
Double Excitation Contribution : 97.7714 %
||T1||/||T2|| : 0.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.045297 |
| 4 1 | 2 2 | 6 | | -0.030446 |
| 4 1 | 3 2 | 7 | | -0.138824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.335033 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368621 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.252006 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368621 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.352261 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.251393 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.252006 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.251393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8853
Printed all single excitations greater than 0.029857
Printed all double excitations greater than 0.197759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0123 %
Double Excitation Contribution : 92.9877 %
||T1||/||T2|| : 0.2746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.100085 |
| 4 1 | 3 2 | 7 | | 0.241933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.494224 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.452687 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.253824 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.253822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8041
Printed all single excitations greater than 0.052962
Printed all double excitations greater than 0.192860
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3414522284 9.2913877772
2 0.5856470798 15.9362677012
3 0.7016482290 19.0928195388
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.679509030556873
@@ 4 2 -7.435314179139947
@@ 4 3 -7.319313030016413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9688 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0265 %
||T1||/||T2|| : 6.9449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051422 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062791 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055542 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059244 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.062865 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0112 % / 99.9888 %
||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 2 2 | 12 12 | (-) 254 | -0.337319 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374180 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.262141 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374180 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.367959 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.267448 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.262141 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.267448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8998
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 : 19.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8348 %
Double Excitation Contribution (+/-): 0.0064 % / 99.1588 %
||T1||/||T2|| : 0.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.018633 |
| 4 1 | 2 2 | 6 | | 0.065304 |
| 4 1 | 3 2 | 7 | | 0.061098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.512330 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.326275 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.285007 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.512330 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.326275 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.285007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.018273
Printed all double excitations greater than 0.199163
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0209612589884109
Iter. 1: Coupled cluster CC3 energy : -8.0210469698572009
Iter. 2: Coupled cluster CC3 energy : -8.0210622628240333
Iter. 3: Coupled cluster CC3 energy : -8.0210673241522521
Iter. 4: Coupled cluster CC3 energy : -8.0210685090797380
Iter. 5: Coupled cluster CC3 energy : -8.0210685344933328
Iter. 6: Coupled cluster CC3 energy : -8.0210684306128179
Iter. 7: Coupled cluster CC3 energy : -8.0210684325891695
CC3 energy converged to within 0.10D-07 is -8.021068432589
Final 2-norm of the CC vector function: 1.07471283D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9659435002
Total RSTAR energy: -8.0209612590
Total CC3 energy: -8.0210684326
+--------------------------------------------+
! 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: 1576
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= 0.264842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1448579380 3.9417850062
2 0.2412016995 6.5634321184
3 0.2647547942 7.2043444254
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876210494609740
@@ 1 2 -7.779866733043451
@@ 1 3 -7.756313638425630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5262 %
Double Excitation Contribution : 8.4738 %
||T1||/||T2|| : 3.2865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.866824 |
| 1 1 | 2 2 | 24 | | -0.209957 |
| 1 1 | 3 2 | 25 | | -0.316861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0794 %
Double Excitation Contribution : 7.9206 %
||T1||/||T2|| : 3.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.867143 |
| 1 1 | 3 2 | 25 | | -0.380067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2532 %
Double Excitation Contribution : 7.7468 %
||T1||/||T2|| : 3.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.394898 |
| 1 1 | 2 2 | 24 | | 0.308998 |
| 1 1 | 3 2 | 25 | | 0.798240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.088876 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103607 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.094747 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096883 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.105230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192097
Printed all double excitations greater than 0.055666
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= 0.264755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144858 3.941785
2 0.241202 6.563432
3 0.264755 7.204344
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 -7.756313636333271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5262 %
Double Excitation Contribution : 8.4738 %
||T1||/||T2|| : 3.2865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.866824 |
| 1 1 | 2 2 | 24 | | -0.209957 |
| 1 1 | 3 2 | 25 | | -0.316861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0794 %
Double Excitation Contribution : 7.9206 %
||T1||/||T2|| : 3.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.867143 |
| 1 1 | 3 2 | 25 | | -0.380067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2532 %
Double Excitation Contribution : 7.7468 %
||T1||/||T2|| : 3.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.394898 |
| 1 1 | 2 2 | 24 | | 0.308998 |
| 1 1 | 3 2 | 25 | | 0.798240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.088876 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103607 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.094747 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096883 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.105230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192097
Printed all double excitations greater than 0.055666
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= 0.241202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144859 3.941816
2 0.241202 6.563436
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 -7.779866577107479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5262 %
Double Excitation Contribution : 8.4738 %
||T1||/||T2|| : 3.2865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.866824 |
| 1 1 | 2 2 | 24 | | -0.209955 |
| 1 1 | 3 2 | 25 | | -0.316862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0794 %
Double Excitation Contribution : 7.9206 %
||T1||/||T2|| : 3.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.867143 |
| 1 1 | 3 2 | 25 | | -0.380066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056287
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144864 3.941938
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.876204867942069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5262 %
Double Excitation Contribution : 8.4738 %
||T1||/||T2|| : 3.2865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.866824 |
| 1 1 | 2 2 | 24 | | -0.209955 |
| 1 1 | 3 2 | 25 | | -0.316862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058220
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.263655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323939015 3.6026213201
2 0.2215691839 6.0292041924
3 0.2635962285 7.1728182500
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888674531114535
@@ 1 2 -7.799499248679822
@@ 1 3 -7.757472204088318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7644 %
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
||T1||/||T2|| : 8.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.855924 |
| 1 1 | 2 2 | 24 | | -0.334175 |
| 1 1 | 3 2 | 25 | | -0.272704 |
| 1 1 | 4 2 | 26 | | -0.202932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4751 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5214 %
||T1||/||T2|| : 8.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.230500 |
| 1 1 | 2 2 | 24 | | 0.808850 |
| 1 1 | 3 2 | 25 | | -0.413184 |
| 1 1 | 6 2 | 28 | | -0.256208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037149 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9247 %
Double Excitation Contribution (+/-): 0.0065 % / 2.0687 %
||T1||/||T2|| : 6.8692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.423072 |
| 1 1 | 2 2 | 24 | | 0.271916 |
| 1 1 | 3 2 | 25 | | 0.817389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044901 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041796 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032668 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033109 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030521 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052555 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047251 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.048317 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028812
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= 0.263596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132394 3.602621
2 0.221569 6.029204
3 0.263596 7.172818
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 -7.757472205867069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7644 %
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
||T1||/||T2|| : 8.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.855924 |
| 1 1 | 2 2 | 24 | | -0.334175 |
| 1 1 | 3 2 | 25 | | -0.272704 |
| 1 1 | 4 2 | 26 | | -0.202932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4751 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5214 %
||T1||/||T2|| : 8.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.230500 |
| 1 1 | 2 2 | 24 | | 0.808850 |
| 1 1 | 3 2 | 25 | | -0.413184 |
| 1 1 | 6 2 | 28 | | -0.256208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037149 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9247 %
Double Excitation Contribution (+/-): 0.0065 % / 2.0687 %
||T1||/||T2|| : 6.8692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.423072 |
| 1 1 | 2 2 | 24 | | 0.271916 |
| 1 1 | 3 2 | 25 | | 0.817389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044901 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041796 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032668 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033109 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030521 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052555 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047251 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.048317 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028812
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= 0.221569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132393 3.602586
2 0.221568 6.029177
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.799500234599924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7644 %
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
||T1||/||T2|| : 8.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.855925 |
| 1 1 | 2 2 | 24 | | -0.334173 |
| 1 1 | 3 2 | 25 | | -0.272705 |
| 1 1 | 4 2 | 26 | | -0.202932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4751 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5214 %
||T1||/||T2|| : 8.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.230497 |
| 1 1 | 2 2 | 24 | | 0.808851 |
| 1 1 | 3 2 | 25 | | -0.413183 |
| 1 1 | 6 2 | 28 | | -0.256208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037150 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024697
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132390 3.602514
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.888678486786503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7644 %
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
||T1||/||T2|| : 8.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.855925 |
| 1 1 | 2 2 | 24 | | -0.334173 |
| 1 1 | 3 2 | 25 | | -0.272705 |
| 1 1 | 4 2 | 26 | | -0.202932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.345328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818831068 4.9492911008
2 0.2695261863 7.3341806112
3 0.3452867598 9.3957306843
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.839185325775930
@@ 2 2 -7.751542246247259
@@ 2 3 -7.675781672759471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0611 %
Double Excitation Contribution : 8.9389 %
||T1||/||T2|| : 3.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.787728 |
| 2 1 | 2 2 | 13 | | -0.509276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7506 %
Double Excitation Contribution : 8.2494 %
||T1||/||T2|| : 3.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.537294 |
| 2 1 | 2 2 | 13 | | 0.764105 |
| 2 1 | 4 2 | 15 | | 0.196770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4394 %
Double Excitation Contribution : 8.5606 %
||T1||/||T2|| : 3.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.939093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191248
Printed all double excitations greater than 0.058517
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= 0.345287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181883 4.949291
2 0.269526 7.334181
3 0.345287 9.395731
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 -7.675781672000635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0611 %
Double Excitation Contribution : 8.9389 %
||T1||/||T2|| : 3.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.787728 |
| 2 1 | 2 2 | 13 | | -0.509276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7506 %
Double Excitation Contribution : 8.2494 %
||T1||/||T2|| : 3.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.537294 |
| 2 1 | 2 2 | 13 | | 0.764105 |
| 2 1 | 4 2 | 15 | | 0.196770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4394 %
Double Excitation Contribution : 8.5606 %
||T1||/||T2|| : 3.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.939093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191248
Printed all double excitations greater than 0.058517
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= 0.269526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181886 4.949366
2 0.269528 7.334235
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.751540239057277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0611 %
Double Excitation Contribution : 8.9389 %
||T1||/||T2|| : 3.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.787736 |
| 2 1 | 2 2 | 13 | | -0.509264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090297 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107242 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096597 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099184 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104266 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069854 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071739 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7506 %
Double Excitation Contribution : 8.2494 %
||T1||/||T2|| : 3.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.537282 |
| 2 1 | 2 2 | 13 | | 0.764113 |
| 2 1 | 4 2 | 15 | | 0.196771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075624 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074493 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067434 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085459 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096717 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096485 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089895 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181889 4.949459
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.839179143134637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0651 %
Double Excitation Contribution : 8.9349 %
||T1||/||T2|| : 3.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.787755 |
| 2 1 | 2 2 | 13 | | -0.509273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090256 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107210 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096575 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099167 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104256 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064592 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071719 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190856
Printed all double excitations greater than 0.059783
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.327389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1650119011 4.4902022392
2 0.2618280523 7.1247037293
3 0.3273693916 8.9081742939
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856056531521972
@@ 2 2 -7.759240380245567
@@ 2 3 -7.693699040972205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.731226 |
| 2 1 | 2 2 | 13 | | -0.587822 |
| 2 1 | 3 2 | 14 | | 0.264811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
||T1||/||T2|| : 7.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.656869 |
| 2 1 | 2 2 | 13 | | 0.674903 |
| 2 1 | 3 2 | 14 | | -0.200982 |
| 2 1 | 4 2 | 15 | | 0.215058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1387 %
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
||T1||/||T2|| : 7.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.324653 |
| 2 1 | 3 2 | 14 | | 0.922205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027286
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= 0.327369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165012 4.490202
2 0.261828 7.124704
3 0.327369 8.908174
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 -7.693699041547934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.731226 |
| 2 1 | 2 2 | 13 | | -0.587822 |
| 2 1 | 3 2 | 14 | | 0.264811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
||T1||/||T2|| : 7.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.656869 |
| 2 1 | 2 2 | 13 | | 0.674903 |
| 2 1 | 3 2 | 14 | | -0.200982 |
| 2 1 | 4 2 | 15 | | 0.215058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1387 %
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
||T1||/||T2|| : 7.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.324653 |
| 2 1 | 3 2 | 14 | | 0.922205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027286
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= 0.261828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165011 4.490168
2 0.261826 7.124658
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.759242048922747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.731231 |
| 2 1 | 2 2 | 13 | | -0.587818 |
| 2 1 | 3 2 | 14 | | 0.264809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
||T1||/||T2|| : 7.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.656864 |
| 2 1 | 2 2 | 13 | | 0.674907 |
| 2 1 | 3 2 | 14 | | -0.200983 |
| 2 1 | 4 2 | 15 | | 0.215059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042028 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165009 4.490120
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.856059554754451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.731231 |
| 2 1 | 2 2 | 13 | | -0.587818 |
| 2 1 | 3 2 | 14 | | 0.264809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.345328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818831068 4.9492911008
2 0.2695261863 7.3341806112
3 0.3452867598 9.3957306843
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.839185325775930
@@ 3 2 -7.751542246247257
@@ 3 3 -7.675781672759472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0611 %
Double Excitation Contribution : 8.9389 %
||T1||/||T2|| : 3.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.787728 |
| 3 1 | 2 2 | 13 | | -0.509276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7506 %
Double Excitation Contribution : 8.2494 %
||T1||/||T2|| : 3.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.537294 |
| 3 1 | 2 2 | 13 | | 0.764105 |
| 3 1 | 4 2 | 15 | | 0.196770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4394 %
Double Excitation Contribution : 8.5606 %
||T1||/||T2|| : 3.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.939093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191248
Printed all double excitations greater than 0.058517
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= 0.345287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181883 4.949291
2 0.269526 7.334181
3 0.345287 9.395731
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 -7.675781672000636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0611 %
Double Excitation Contribution : 8.9389 %
||T1||/||T2|| : 3.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.787728 |
| 3 1 | 2 2 | 13 | | -0.509276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7506 %
Double Excitation Contribution : 8.2494 %
||T1||/||T2|| : 3.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.537294 |
| 3 1 | 2 2 | 13 | | 0.764105 |
| 3 1 | 4 2 | 15 | | 0.196770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4394 %
Double Excitation Contribution : 8.5606 %
||T1||/||T2|| : 3.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.939093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191248
Printed all double excitations greater than 0.058517
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= 0.269526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181886 4.949366
2 0.269528 7.334235
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.751540239057275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0611 %
Double Excitation Contribution : 8.9389 %
||T1||/||T2|| : 3.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.787736 |
| 3 1 | 2 2 | 13 | | -0.509264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090297 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107242 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096597 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099184 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104266 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069854 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071739 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7506 %
Double Excitation Contribution : 8.2494 %
||T1||/||T2|| : 3.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.537282 |
| 3 1 | 2 2 | 13 | | 0.764113 |
| 3 1 | 4 2 | 15 | | 0.196771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075624 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074493 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067434 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085459 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096717 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096485 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089895 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057444
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181889 4.949459
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.839179143134636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0651 %
Double Excitation Contribution : 8.9349 %
||T1||/||T2|| : 3.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.787755 |
| 3 1 | 2 2 | 13 | | -0.509273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090256 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107210 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096575 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099167 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104256 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064592 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071719 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190856
Printed all double excitations greater than 0.059783
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.327389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1650119011 4.4902022392
2 0.2618280523 7.1247037293
3 0.3273693916 8.9081742939
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856056531521970
@@ 3 2 -7.759240380245566
@@ 3 3 -7.693699040972206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.731226 |
| 3 1 | 2 2 | 13 | | -0.587822 |
| 3 1 | 3 2 | 14 | | 0.264811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
||T1||/||T2|| : 7.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.656869 |
| 3 1 | 2 2 | 13 | | 0.674903 |
| 3 1 | 3 2 | 14 | | -0.200982 |
| 3 1 | 4 2 | 15 | | 0.215058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1387 %
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
||T1||/||T2|| : 7.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.324653 |
| 3 1 | 3 2 | 14 | | 0.922205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027286
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= 0.327369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165012 4.490202
2 0.261828 7.124704
3 0.327369 8.908174
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 -7.693699041547934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.731226 |
| 3 1 | 2 2 | 13 | | -0.587822 |
| 3 1 | 3 2 | 14 | | 0.264811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
||T1||/||T2|| : 7.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.656869 |
| 3 1 | 2 2 | 13 | | 0.674903 |
| 3 1 | 3 2 | 14 | | -0.200982 |
| 3 1 | 4 2 | 15 | | 0.215058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1387 %
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
||T1||/||T2|| : 7.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.324653 |
| 3 1 | 3 2 | 14 | | 0.922205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027286
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= 0.261828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165011 4.490168
2 0.261826 7.124658
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.759242048922745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.731231 |
| 3 1 | 2 2 | 13 | | -0.587818 |
| 3 1 | 3 2 | 14 | | 0.264809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
||T1||/||T2|| : 7.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.656864 |
| 3 1 | 2 2 | 13 | | 0.674907 |
| 3 1 | 3 2 | 14 | | -0.200983 |
| 3 1 | 4 2 | 15 | | 0.215059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042028 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028216
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165009 4.490120
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.856059554754450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
||T1||/||T2|| : 7.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.731231 |
| 3 1 | 2 2 | 13 | | -0.587818 |
| 3 1 | 3 2 | 14 | | 0.264809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.717019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3415565622 9.2942268427
2 0.5889508365 16.0261674915
3 0.7125095813 19.3883719703
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.679511870416917
@@ 4 2 -7.432117596134667
@@ 4 3 -7.308558851279791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2484 %
Double Excitation Contribution : 8.7516 %
||T1||/||T2|| : 3.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951489 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102608 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124294 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111623 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116521 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.191048
Printed all double excitations greater than 0.059166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1072 %
Double Excitation Contribution : 97.8928 %
||T1||/||T2|| : 0.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.045424 |
| 4 1 | 2 2 | 6 | | -0.029547 |
| 4 1 | 3 2 | 7 | | -0.134544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336700 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370582 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250263 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370582 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353983 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249882 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250263 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.029033
Printed all double excitations greater than 0.197882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2518 %
Double Excitation Contribution : 93.7482 %
||T1||/||T2|| : 0.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.093794 |
| 4 1 | 3 2 | 7 | | 0.228604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.496107 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.460713 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.254313 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.193814 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.254310 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.193814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8508
Printed all single excitations greater than 0.050007
Printed all double excitations greater than 0.193647
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= 0.712510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341557 9.294230
2 0.588956 16.026313
3 0.712515 19.388511
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.308553734348651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2484 %
Double Excitation Contribution : 8.7516 %
||T1||/||T2|| : 3.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951489 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102608 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124294 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111623 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116521 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.191048
Printed all double excitations greater than 0.059166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1073 %
Double Excitation Contribution : 97.8927 %
||T1||/||T2|| : 0.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.045424 |
| 4 1 | 2 2 | 6 | | -0.029547 |
| 4 1 | 3 2 | 7 | | -0.134545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336698 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370581 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250262 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370581 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353985 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249883 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250262 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.029033
Printed all double excitations greater than 0.197882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2518 %
Double Excitation Contribution : 93.7482 %
||T1||/||T2|| : 0.2582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.093794 |
| 4 1 | 3 2 | 7 | | 0.228603 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.496108 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.460711 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.254312 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.193814 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.254309 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.193814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8508
Printed all single excitations greater than 0.050007
Printed all double excitations greater than 0.193647
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= 0.588956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341560 9.294319
2 0.589098 16.030162
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= 0.589098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341560 9.294319
2 0.589097 16.030158
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.431970960717821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2486 %
Double Excitation Contribution : 8.7514 %
||T1||/||T2|| : 3.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102611 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124296 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111625 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116522 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.191048
Printed all double excitations greater than 0.059166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1082 %
Double Excitation Contribution : 97.8918 %
||T1||/||T2|| : 0.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.045406 |
| 4 1 | 2 2 | 6 | | -0.029569 |
| 4 1 | 3 2 | 7 | | -0.134580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336672 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370557 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250292 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370557 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353968 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249898 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250292 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.029039
Printed all double excitations greater than 0.197881
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341567 9.294506
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.679501600353398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2566 %
Double Excitation Contribution : 8.7434 %
||T1||/||T2|| : 3.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.951533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102523 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124217 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111565 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116477 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.191057
Printed all double excitations greater than 0.059139
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.701648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3414340146 9.2908921546
2 0.5807203693 15.8022050873
3 0.6968001008 18.9608952592
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.679634417952041
@@ 4 2 -7.440348063298298
@@ 4 3 -7.324268331832424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9378 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0571 %
||T1||/||T2|| : 6.8914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0110 % / 99.9890 %
||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 2 2 | 12 12 | (-) 254 | -0.338367 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375796 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260077 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375796 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370075 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265946 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260077 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9003
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 : 18.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7599 %
Double Excitation Contribution (+/-): 0.0064 % / 99.2337 %
||T1||/||T2|| : 0.0875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.018541 |
| 4 1 | 2 2 | 6 | | 0.062738 |
| 4 1 | 3 2 | 7 | | 0.057588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514806 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.322520 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.286977 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514806 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.322520 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.286977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.017435
Printed all double excitations greater than 0.199239
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= 0.696800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341434 9.290887
2 0.580726 15.802366
3 0.696806 18.961054
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.324262491744191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9378 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0571 %
||T1||/||T2|| : 6.8914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0110 % / 99.9890 %
||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 2 2 | 12 12 | (-) 254 | -0.338367 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375796 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260077 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375796 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370075 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265946 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260077 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9003
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 : 18.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7599 %
Double Excitation Contribution (+/-): 0.0064 % / 99.2337 %
||T1||/||T2|| : 0.0875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.018541 |
| 4 1 | 2 2 | 6 | | 0.062738 |
| 4 1 | 3 2 | 7 | | 0.057588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514806 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.322520 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.286977 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514806 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.322520 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.286977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.017435
Printed all double excitations greater than 0.199239
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= 0.580726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341430 9.290778
2 0.580863 15.806087
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= 0.580863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341430 9.290778
2 0.580863 15.806083
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.440205546792928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9378 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0571 %
||T1||/||T2|| : 6.8914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0111 % / 99.9889 %
||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 2 2 | 12 12 | (-) 254 | -0.338348 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375774 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260110 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375774 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370055 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265962 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260110 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9003
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= 0.341430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341436 9.290935
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.679632860147504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9397 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0553 %
||T1||/||T2|| : 6.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.985288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052054 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063350 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056007 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059618 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063173 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028708
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9659435002
Total MP2 energy: -8.0103197148
Total CC2 energy: -8.0104330063
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1531696 | 4.16796 | 33616.842 | 96.26 |
| ^1A1 | 2 | 0.2486871 | 6.76712 | 54580.517 | 96.37 |
| ^1A1 | 3 | 0.2701221 | 7.35040 | 59284.939 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1352733 | 3.68097 | 29689.056 | 99.49 |
| ^3A1 | 2 | 0.2247720 | 6.11636 | 49331.753 | 99.32 |
| ^3A1 | 3 | 0.2690246 | 7.32053 | 59044.077 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1899374 | 5.16846 | 41686.431 | 95.59 |
| ^1B1 | 2 | 0.2756106 | 7.49975 | 60489.536 | 95.73 |
| ^1B1 | 3 | 0.3541845 | 9.63785 | 77734.506 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1699316 | 4.62407 | 37295.674 | 99.45 |
| ^3B1 | 2 | 0.2665714 | 7.25378 | 58505.654 | 99.01 |
| ^3B1 | 3 | 0.3335046 | 9.07512 | 73195.794 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1899374 | 5.16846 | 41686.431 | 95.59 |
| ^1B2 | 2 | 0.2756106 | 7.49975 | 60489.536 | 95.73 |
| ^1B2 | 3 | 0.3541845 | 9.63785 | 77734.506 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1699316 | 4.62407 | 37295.674 | 99.45 |
| ^3B2 | 2 | 0.2665714 | 7.25378 | 58505.654 | 99.01 |
| ^3B2 | 3 | 0.3335046 | 9.07512 | 73195.794 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3490619 | 9.49846 | 76610.225 | 95.62 |
| ^1A2 | 2 | 0.7067806 | 19.23248 | 155120.416 | 0.06 |
| ^1A2 | 3 | 0.7864484 | 21.40035 | 172605.481 | 67.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3495632 | 9.51210 | 76720.245 | 99.22 |
| ^3A2 | 2 | 0.7065734 | 19.22684 | 155074.931 | 0.00 |
| ^3A2 | 3 | 0.7888943 | 21.46691 | 173142.279 | 96.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8572634009
2 ^1A1 -7.7617458692
3 ^1A1 -7.7403109471
1 ^3A1 -7.8751597140
2 ^3A1 -7.7856609987
3 ^3A1 -7.7414083958
1 ^1B1 -7.8204956490
2 ^1B1 -7.7348223989
3 ^1B1 -7.6562485323
1 ^3B1 -7.8405014099
2 ^3B1 -7.7438616301
3 ^3B1 -7.6769284252
1 ^1B2 -7.8204956490
2 ^1B2 -7.7348223989
3 ^1B2 -7.6562485323
1 ^3B2 -7.8405014099
2 ^3B2 -7.7438616301
3 ^3B2 -7.6769284252
1 ^1A2 -7.6613711356
2 ^1A2 -7.3036523813
3 ^1A2 -7.2239845623
1 ^3A2 -7.6608698481
2 ^3A2 -7.3038596228
3 ^3A2 -7.2215387299
Total SCF energy: -7.9659435002
Total RSTAR energy: -8.0104330063
Total CCSD energy: -8.0209612590
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1451066 | 3.94855 | 31847.210 | 91.69 |
| ^1A1 | 2 | 0.2412418 | 6.56452 | 52946.461 | 92.16 |
| ^1A1 | 3 | 0.2648417 | 7.20671 | 58126.039 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1323903 | 3.60252 | 29056.309 | 98.79 |
| ^3A1 | 2 | 0.2215485 | 6.02864 | 48624.264 | 98.50 |
| ^3A1 | 3 | 0.2636550 | 7.17442 | 57865.573 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1820128 | 4.95282 | 39947.181 | 91.18 |
| ^1B1 | 2 | 0.2696087 | 7.33643 | 59172.266 | 91.86 |
| ^1B1 | 3 | 0.3453277 | 9.39685 | 75790.679 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1650527 | 4.49131 | 36224.878 | 98.45 |
| ^3B1 | 2 | 0.2618633 | 7.12566 | 57472.343 | 98.04 |
| ^3B1 | 3 | 0.3273892 | 8.90871 | 71853.625 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1820128 | 4.95282 | 39947.181 | 91.18 |
| ^1B2 | 2 | 0.2696087 | 7.33643 | 59172.266 | 91.86 |
| ^1B2 | 3 | 0.3453277 | 9.39685 | 75790.679 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1650527 | 4.49131 | 36224.878 | 98.45 |
| ^3B2 | 2 | 0.2618633 | 7.12566 | 57472.343 | 98.04 |
| ^3B2 | 3 | 0.3273892 | 8.90871 | 71853.625 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3416214 | 9.29599 | 74977.222 | 91.37 |
| ^1A2 | 2 | 0.5937263 | 16.15612 | 130307.870 | 2.23 |
| ^1A2 | 3 | 0.7170186 | 19.51107 | 157367.388 | 7.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3414522 | 9.29139 | 74940.101 | 97.97 |
| ^3A2 | 2 | 0.5856471 | 15.93627 | 128534.676 | 0.00 |
| ^3A2 | 3 | 0.7016482 | 19.09282 | 153993.985 | 0.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8758546931
2 ^1A1 -7.7797194320
3 ^1A1 -7.7561195340
1 ^3A1 -7.8885709715
2 ^3A1 -7.7994128085
3 ^3A1 -7.7573063067
1 ^1B1 -7.8389485064
2 ^1B1 -7.7513525737
3 ^1B1 -7.6756335123
1 ^3B1 -7.8559085706
2 ^3B1 -7.7590979919
3 ^3B1 -7.6935720498
1 ^1B2 -7.8389485064
2 ^1B2 -7.7513525737
3 ^1B2 -7.6756335123
1 ^3B2 -7.8559085706
2 ^3B2 -7.7590979919
3 ^3B2 -7.6935720498
1 ^1A2 -7.6793398940
2 ^1A2 -7.4272349132
3 ^1A2 -7.3039426748
1 ^3A2 -7.6795090306
2 ^3A2 -7.4353141791
3 ^3A2 -7.3193130300
Total SCF energy: -7.9659435002
Total RSTAR energy: -8.0209612590
Total CC3 energy: -8.0210684326
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1448636 | 3.94194 | 31793.877 | 91.53 |
| ^1A1 | 2 | 0.2412019 | 6.56344 | 52937.688 | 92.08 |
| ^1A1 | 3 | 0.2647548 | 7.20434 | 58106.961 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1323899 | 3.60251 | 29056.234 | 98.76 |
| ^3A1 | 2 | 0.2215682 | 6.02918 | 48628.598 | 98.48 |
| ^3A1 | 3 | 0.2635962 | 7.17282 | 57852.684 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1818893 | 4.94946 | 39920.084 | 91.07 |
| ^1B1 | 2 | 0.2695282 | 7.33424 | 59154.600 | 91.75 |
| ^1B1 | 3 | 0.3452868 | 9.39573 | 75781.684 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1650089 | 4.49012 | 36215.262 | 98.43 |
| ^3B1 | 2 | 0.2618264 | 7.12466 | 57464.249 | 98.01 |
| ^3B1 | 3 | 0.3273694 | 8.90817 | 71849.276 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1818893 | 4.94946 | 39920.084 | 91.07 |
| ^1B2 | 2 | 0.2695282 | 7.33424 | 59154.600 | 91.75 |
| ^1B2 | 3 | 0.3452868 | 9.39573 | 75781.684 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1650089 | 4.49012 | 36215.262 | 98.43 |
| ^3B2 | 2 | 0.2618264 | 7.12466 | 57464.249 | 98.01 |
| ^3B2 | 3 | 0.3273694 | 8.90817 | 71849.276 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3415668 | 9.29451 | 74965.254 | 91.26 |
| ^1A2 | 2 | 0.5890975 | 16.03016 | 129291.949 | 2.11 |
| ^1A2 | 3 | 0.7125147 | 19.38851 | 156378.899 | 6.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3414356 | 9.29093 | 74936.446 | 97.94 |
| ^3A2 | 2 | 0.5808629 | 15.80608 | 127484.667 | 0.00 |
| ^3A2 | 3 | 0.6968059 | 18.96105 | 152931.226 | 0.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8762048679
2 ^1A1 -7.7798665771
3 ^1A1 -7.7563136363
1 ^3A1 -7.8886784868
2 ^3A1 -7.7995002346
3 ^3A1 -7.7574722059
1 ^1B1 -7.8391791431
2 ^1B1 -7.7515402391
3 ^1B1 -7.6757816720
1 ^3B1 -7.8560595548
2 ^3B1 -7.7592420489
3 ^3B1 -7.6936990415
1 ^1B2 -7.8391791431
2 ^1B2 -7.7515402391
3 ^1B2 -7.6757816720
1 ^3B2 -7.8560595548
2 ^3B2 -7.7592420489
3 ^3B2 -7.6936990415
1 ^1A2 -7.6795016004
2 ^1A2 -7.4319709607
3 ^1A2 -7.3085537343
1 ^3A2 -7.6796328601
2 ^3A2 -7.4402055468
3 ^3A2 -7.3242624917
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 624.083 105.470
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 25 seconds
Total wall time used in DALTON: 1 minute 46 seconds
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare066.cluster
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