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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare087.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 1.600
*******************************************************************
*********** 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 -0.20096637 Isotope 1
1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.631736 0.000000 1.000000 0.000000
IC 0.631736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 799984.68 MHz ( 26.684616 cm-1)
@ Nuclear repulsion energy : 1.875000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.79613451 2.02357196 6.74990951
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 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.08 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
-2.546277 -0.531719 -0.157485 -0.068519
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 17:22:11 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 )
CPU time used in FORMSUP is 0.11 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.74243330277 9.65D-01 -7.74D+00 2 0 0 0
Virial theorem: -V/T = 1.876873
@ MULPOP Li 0.50; H -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.78165077310 1.89D-01 -3.92D-02 2 0 0 0
Virial theorem: -V/T = 1.910333
@ MULPOP Li -0.09; H 0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.78683717980 5.63D-02 -5.19D-03 2 0 0 0
Virial theorem: -V/T = 1.914262
@ MULPOP Li -0.22; H 0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.78802471362 1.90D-02 -1.19D-03 2 0 0 0
Virial theorem: -V/T = 1.915475
@ MULPOP Li -0.22; H 0.22;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.78825099184 4.01D-03 -2.26D-04 2 0 0 0
Virial theorem: -V/T = 1.915850
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 6 -7.78826314788 5.68D-04 -1.22D-05 2 0 0 0
Virial theorem: -V/T = 1.915911
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 7 -7.78826334099 4.37D-05 -1.93D-07 2 0 0 0
Virial theorem: -V/T = 1.915924
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 8 -7.78826334157 3.13D-06 -5.82D-10 2 0 0 0
Virial theorem: -V/T = 1.915925
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 9 -7.78826334158 5.68D-07 -2.62D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.788263341575 5.68D-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 -2.46201424 -0.31567951 0.00659664 0.06368043 0.10820671
0.21059682 0.23616742 0.24484696 0.38373852 0.55621585
0.64813714 0.73606686 0.76464072 0.78774045 1.07375256
1.32990831 1.68975264 2.02029363 2.66579019 3.74731118
4.63899688 4.78664331
2 B1 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144
0.74062208 0.76880229 0.94555607 1.71289868 3.76642285
4.68258354
3 B2 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144
0.74062208 0.76880229 0.94555607 1.71289868 3.76642285
4.68258354
4 A2 0.23616742 0.73606686 0.78774045 3.74731118
E(LUMO) : 0.00659664 au (symmetry 1)
- E(HOMO) : -0.31567951 au (symmetry 1)
------------------------------------------
gap : 0.32227615 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.207 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.788263341575
@ Nuclear repulsion: 1.875000000000
@ Electronic energy: -9.663263341575
@ Final gradient norm: 0.000000567935
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9927 0.0152 -0.0376 -0.0032 0.0967 -0.0542 -0.0000
2 Li :s 0.0067 1.4197 0.0130 -0.0605 1.1371 -0.3928 -0.0000
3 Li :s -0.0216 -0.2426 -0.0712 -2.6119 0.5673 0.9472 0.0000
4 Li :s -0.0036 -0.6498 1.2083 1.0325 -3.0234 0.7609 0.0000
5 Li :pz -0.0576 1.4259 -0.2898 -0.7030 -1.3266 0.1965 -0.0000
6 Li :pz 0.0309 -0.6127 0.1371 -1.3019 -0.0731 -0.3759 0.0000
7 Li :pz 0.0223 -0.5521 -0.4373 1.7189 0.9454 0.2667 0.0000
8 Li :dxx 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 0.1262
9 Li :dyy 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 -0.1262
10 Li :dzz 0.0029 0.0263 0.0165 -0.0047 -0.0646 0.0013 0.0000
11 Li :dxx 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 -0.5847
12 Li :dyy 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 0.5847
13 Li :dzz 0.0029 -0.0186 -0.0253 -0.2820 0.4863 0.7170 0.0000
14 Li :fxxz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 0.0247
15 Li :fyyz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 -0.0247
16 Li :fzzz 0.0016 0.0022 0.0040 -0.0505 0.0323 0.1408 0.0000
17 H :s 0.1100 0.9243 -0.1303 -0.0711 -0.0976 0.2938 0.0000
18 H :s -0.0362 -0.2530 -0.0037 -0.3339 0.4489 0.3554 0.0000
19 H :s -0.0524 -0.3067 -0.2551 2.7596 -0.0825 -2.5842 -0.0000
21 H :pz -0.0018 -0.0226 0.0138 0.0450 -0.1139 -0.1710 -0.0000
22 H :dxx -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 -0.0049
23 H :dyy -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 0.0049
24 H :dzz 0.0010 0.0096 -0.0025 0.0102 0.0026 0.0160 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0827 -0.1977 -0.2180 -0.0078 0.0000
2 Li :s 0.5609 0.1405 -0.8461 0.1086 0.0000
3 Li :s -9.6320 0.4301 15.8829 -4.2944 0.0000
4 Li :s 0.4100 2.1145 0.3534 0.2828 -0.0000
5 Li :pz -0.0448 1.1769 4.9341 -3.3713 0.0000
6 Li :pz -4.5012 -0.3018 1.5160 0.1054 -0.0000
7 Li :pz 1.1285 -0.5958 -2.3905 1.6624 -0.0000
8 Li :dxx -0.1702 -0.0423 0.4716 0.6064 -0.6150
9 Li :dyy -0.1702 -0.0423 0.4716 0.6064 0.6150
10 Li :dzz -0.0186 0.2829 0.0399 -0.3340 0.0000
11 Li :dxx 0.4907 -0.7962 -0.9545 -0.0835 0.3940
12 Li :dyy 0.4907 -0.7962 -0.9545 -0.0835 -0.3940
13 Li :dzz -1.0008 -1.0694 1.0426 0.3013 -0.0000
14 Li :fxxz -0.1609 -0.1484 0.5762 0.1005 0.2700
15 Li :fyyz -0.1609 -0.1484 0.5762 0.1005 -0.2700
16 Li :fzzz -0.1977 -0.1258 0.5148 0.2050 0.0000
17 H :s 0.7805 0.4287 -0.3981 -0.1187 -0.0000
18 H :s -1.4163 -1.3217 2.4686 -0.2194 0.0000
19 H :s 10.5485 0.9514 -19.1408 3.3393 -0.0000
20 H :pz -0.0146 -0.0065 0.0056 0.0190 -0.0000
21 H :pz 0.1003 0.2752 -0.2455 -0.4016 -0.0000
22 H :dxx 0.0362 0.0260 -0.0459 0.0448 -0.0023
23 H :dyy 0.0362 0.0260 -0.0459 0.0448 0.0023
24 H :dzz 0.0455 0.0015 -0.0664 0.0671 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000
2 Li :px -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000
3 Li :px 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000
4 Li :dxz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000
5 Li :dxz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000
6 Li :fxxx 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041
7 Li :fxyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124
8 Li :fxzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 0.0000
9 H :px 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000
10 H :px -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 -0.0000
11 H :dxz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000
Orbital 8 9 10
1 Li :px -5.3189 9.7773 2.9073
2 Li :px 1.2800 -5.2640 -1.1840
3 Li :px 2.4696 -3.7114 -1.2099
4 Li :dxz 0.1710 1.9433 0.0970
5 Li :dxz -0.0425 -0.5043 -0.1094
6 Li :fxxx 0.4224 -0.2258 -0.1227
7 Li :fxyy 0.4224 -0.2258 -0.1227
8 Li :fxzz 0.4645 0.3775 -0.2176
9 H :px 0.0158 0.1233 -0.4594
10 H :px -0.1819 -2.9173 0.1285
11 H :dxz -0.0184 0.0543 1.0309
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000
2 Li :py -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000
3 Li :py 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000
4 Li :dyz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000
5 Li :dyz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000
6 Li :fxxy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124
7 Li :fyyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041
8 Li :fyzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 -0.0000
9 H :py 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000
10 H :py -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 0.0000
11 H :dyz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000
Orbital 8 9 10
1 Li :py -5.3189 9.7773 2.9073
2 Li :py 1.2800 -5.2640 -1.1840
3 Li :py 2.4696 -3.7114 -1.2099
4 Li :dyz 0.1710 1.9433 0.0970
5 Li :dyz -0.0425 -0.5043 -0.1094
6 Li :fxxy 0.4224 -0.2258 -0.1227
7 Li :fyyy 0.4224 -0.2258 -0.1227
8 Li :fyzz 0.4645 0.3775 -0.2176
9 H :py 0.0158 0.1233 -0.4594
10 H :py -0.1819 -2.9173 0.1285
11 H :dyz -0.0184 0.0543 1.0309
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2523 -1.2299 -0.7857 -0.3195
2 Li :dxy 1.1694 0.7879 0.4449 0.1457
3 Li :fxyz -0.0493 0.5401 -0.8483 -0.2197
4 H :dxy 0.0097 -0.0047 0.0333 1.0589
Total CPU time used in SIRIUS : 0.28 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare087.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 : -7.8373763092287119
Iter. 1: Coupled cluster CC2 energy : -7.8373738067366947
Iter. 2: Coupled cluster CC2 energy : -7.8375065847585885
Iter. 3: Coupled cluster CC2 energy : -7.8375092619614088
Iter. 4: Coupled cluster CC2 energy : -7.8375070907021156
Iter. 5: Coupled cluster CC2 energy : -7.8375074048476785
Iter. 6: Coupled cluster CC2 energy : -7.8375074176645718
Iter. 7: Coupled cluster CC2 energy : -7.8375073857133879
Iter. 8: Coupled cluster CC2 energy : -7.8375073880109971
CC2 energy converged to within 0.10D-07 is -7.837507388011
Final 2-norm of the CC vector function: 4.39322632D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7882633416
Total MP2 energy: -7.8373763092
Total CC2 energy: -7.8375073880
+--------------------------------------------+
! 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 0.1382596908 3.7622375671
2 0.2425822436 6.6009986340
3 0.2610552073 7.1036735454
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.699247697211077
@@ 1 2 -7.594925144380062
@@ 1 3 -7.576452180726029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6518 %
Double Excitation Contribution : 3.3482 %
||T1||/||T2|| : 5.3728
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 | | 0.867899 |
| 1 1 | 2 2 | 24 | | 0.217369 |
| 1 1 | 3 2 | 25 | | 0.373040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.065205 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.086462 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.068899 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065642 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.056367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9214 %
Double Excitation Contribution : 4.0786 %
||T1||/||T2|| : 4.8496
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 | | 0.912439 |
| 1 1 | 3 2 | 25 | | -0.298476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053719 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.095169 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.047945 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059509 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.101642 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.042875 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8290 %
Double Excitation Contribution : 4.1710 %
||T1||/||T2|| : 4.7932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.436405 |
| 1 1 | 2 2 | 24 | | 0.210422 |
| 1 1 | 3 2 | 25 | | 0.823678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.048743 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.041153 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075709 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.049626 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.075718 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064165 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.073001 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.058369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040846
--------------------------
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 0.1188478695 3.2340150401
2 0.2185527699 5.9471233910
3 0.2607778014 7.0961249460
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.718659518489192
@@ 1 2 -7.618954618144400
@@ 1 3 -7.576729586659404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5043 %
Double Excitation Contribution (+/-): 0.0107 % / 0.4850 %
||T1||/||T2|| : 14.1682
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 | | 0.821893 |
| 1 1 | 2 2 | 24 | | 0.357612 |
| 1 1 | 3 2 | 25 | | 0.311847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.023414 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026520 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028371 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.015672 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.027593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2491 %
Double Excitation Contribution (+/-): 0.0060 % / 0.7450 %
||T1||/||T2|| : 11.4965
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 | | -0.305048 |
| 1 1 | 2 2 | 24 | | 0.783640 |
| 1 1 | 3 2 | 25 | | -0.365987 |
| 1 1 | 6 2 | 28 | | -0.332169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045695 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017517 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021427 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022835 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.030231 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.025997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9450 %
Double Excitation Contribution (+/-): 0.0090 % / 1.0460 %
||T1||/||T2|| : 9.6843
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 | | -0.454506 |
| 1 1 | 3 2 | 25 | | 0.836129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038914 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.027304 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024693 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030649 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039716 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032101 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.035914 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020543
*******************************************************************************
--------------------------
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 0.1811502316 4.9293485530
2 0.2682067525 7.2982769894
3 0.3485051825 9.4833084192
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.656357156365496
@@ 2 2 -7.569300635531403
@@ 2 3 -7.489002205548070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6727 %
Double Excitation Contribution : 4.3273 %
||T1||/||T2|| : 4.7020
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 | | 0.786330 |
| 2 1 | 2 2 | 13 | | -0.553355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070666 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080061 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067952 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072638 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056289 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047152 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044481 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6029 %
Double Excitation Contribution : 4.3971 %
||T1||/||T2|| : 4.6629
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 | | 0.572762 |
| 2 1 | 2 2 | 13 | | 0.757658 |
| 2 1 | 4 2 | 15 | | 0.221968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.056164 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075759 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.044152 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067789 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058173 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.065349 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.062482 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064492 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.056884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9792 %
Double Excitation Contribution : 4.0208 %
||T1||/||T2|| : 4.8858
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 | | 0.966566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060326 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085217 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065135 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.099553 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.047078 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040104
*******************************************************************************
--------------------------
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 0.1555112433 4.2316761917
2 0.2578303690 7.0159212321
3 0.3319849941 9.0337712261
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.681996144662629
@@ 2 2 -7.579677019002164
@@ 2 3 -7.505522393922461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4839 %
Double Excitation Contribution (+/-): 0.0077 % / 0.5084 %
||T1||/||T2|| : 13.8833
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 | | 0.674960 |
| 2 1 | 2 2 | 13 | | -0.640827 |
| 2 1 | 3 2 | 14 | | 0.258344 |
| 2 1 | 4 2 | 15 | | -0.226583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019725 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026313 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020577 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027063 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020873 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016154 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017375 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9238 %
Double Excitation Contribution (+/-): 0.0073 % / 1.0690 %
||T1||/||T2|| : 9.5873
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 | | 0.723373 |
| 2 1 | 2 2 | 13 | | 0.605442 |
| 2 1 | 4 2 | 15 | | 0.244631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033615 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042461 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032046 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042262 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028150 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021822 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027326 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2091 %
Double Excitation Contribution (+/-): 0.0078 % / 0.7831 %
||T1||/||T2|| : 11.1996
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 | | 0.334513 |
| 2 1 | 3 2 | 14 | | 0.925196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019249 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020033 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032065 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035690 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029702 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.032967 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017787
*******************************************************************************
--------------------------
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 0.1811502316 4.9293485530
2 0.2682067525 7.2982769894
3 0.3485051825 9.4833084192
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.656357156365494
@@ 3 2 -7.569300635531407
@@ 3 3 -7.489002205548070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6727 %
Double Excitation Contribution : 4.3273 %
||T1||/||T2|| : 4.7020
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 | | 0.786330 |
| 3 1 | 2 2 | 13 | | -0.553355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070666 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080061 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067952 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072638 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056289 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047152 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044481 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6029 %
Double Excitation Contribution : 4.3971 %
||T1||/||T2|| : 4.6629
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 | | 0.572762 |
| 3 1 | 2 2 | 13 | | 0.757658 |
| 3 1 | 4 2 | 15 | | 0.221968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.056164 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.075759 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.044152 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.067789 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058173 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.065349 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.062482 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064492 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.056884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9792 %
Double Excitation Contribution : 4.0208 %
||T1||/||T2|| : 4.8858
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 | | 0.966566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060326 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085217 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065135 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.099553 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.047078 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040104
*******************************************************************************
--------------------------
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 0.1555112433 4.2316761917
2 0.2578303690 7.0159212321
3 0.3319849941 9.0337712261
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.681996144662627
@@ 3 2 -7.579677019002168
@@ 3 3 -7.505522393922464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4839 %
Double Excitation Contribution (+/-): 0.0077 % / 0.5084 %
||T1||/||T2|| : 13.8833
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 | | 0.674960 |
| 3 1 | 2 2 | 13 | | -0.640827 |
| 3 1 | 3 2 | 14 | | 0.258344 |
| 3 1 | 4 2 | 15 | | -0.226583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019725 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026313 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020577 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027063 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020873 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016154 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017375 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9238 %
Double Excitation Contribution (+/-): 0.0073 % / 1.0690 %
||T1||/||T2|| : 9.5873
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 | | 0.723373 |
| 3 1 | 2 2 | 13 | | 0.605442 |
| 3 1 | 4 2 | 15 | | 0.244631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033615 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042461 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032046 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042262 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028150 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021822 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027326 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.023991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2091 %
Double Excitation Contribution (+/-): 0.0078 % / 0.7831 %
||T1||/||T2|| : 11.1996
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 | | 0.334513 |
| 3 1 | 3 2 | 14 | | 0.925196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019249 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020033 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032065 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035690 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029702 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.032967 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017787
*******************************************************************************
--------------------------
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 0.3428074636 9.3282656012
2 0.7060852096 19.2135559246
3 0.7722644550 21.0143847977
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.494699924441827
@@ 4 2 -7.131422178366836
@@ 4 3 -7.065242932974852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4862 %
Double Excitation Contribution : 4.5138 %
||T1||/||T2|| : 4.5994
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 | | 0.973279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077981 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.089862 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083039 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.085389 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.044076 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.066711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0560 %
Double Excitation Contribution : 99.9440 %
||T1||/||T2|| : 0.0237
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 | | 0.022747 |
| 4 1 | 3 2 | 7 | | 0.005933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004731
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1220 %
Double Excitation Contribution : 13.8780 %
||T1||/||T2|| : 2.4911
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 | | 0.725804 |
| 4 1 | 3 2 | 7 | | 0.571614 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.187236 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.187241 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.123850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.185604
Printed all double excitations greater than 0.074506
*******************************************************************************
--------------------------
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 0.3433095340 9.3419276318
2 0.7058917768 19.2082923490
3 0.7711406642 20.9838048923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.494197854039898
@@ 4 2 -7.131615611217879
@@ 4 3 -7.066366723855417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.0074 % / 0.8045 %
||T1||/||T2|| : 11.0531
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 | | 0.990777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032531 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.040492 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033561 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.041128 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.018724 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2083 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 : 20.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0113 %
Double Excitation Contribution (+/-): 0.0066 % / 0.9821 %
||T1||/||T2|| : 10.0070
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 | | -0.675965 |
| 4 1 | 3 2 | 7 | | -0.725242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.038813 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.038817 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.026286 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024591 |
| 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.020633 |
| 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | 0.021175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019887
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 : -7.8375073880109971
Iter. 1: Coupled cluster CCSD energy : -7.8456195236114112
Iter. 2: Coupled cluster CCSD energy : -7.8489125813717537
Iter. 3: Coupled cluster CCSD energy : -7.8489420621852020
Iter. 4: Coupled cluster CCSD energy : -7.8489514978805515
Iter. 5: Coupled cluster CCSD energy : -7.8489610086778230
Iter. 6: Coupled cluster CCSD energy : -7.8489660139306014
Iter. 7: Coupled cluster CCSD energy : -7.8489678335395254
Iter. 8: Coupled cluster CCSD energy : -7.8489676675714950
Iter. 9: Coupled cluster CCSD energy : -7.8489675976427415
Iter. 10: Coupled cluster CCSD energy : -7.8489675398451837
Iter. 11: Coupled cluster CCSD energy : -7.8489675125512566
Iter. 12: Coupled cluster CCSD energy : -7.8489675272204851
Iter. 13: Coupled cluster CCSD energy : -7.8489675338634921
CCSD energy converged to within 0.10D-07 is -7.848967533863
Final 2-norm of the CC vector function: 1.77321014D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8375073880
Total CCSD energy: -7.8489675339
+--------------------------------------------+
! 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 0.1309988942 3.5646612414
2 0.2352590858 6.4017253715
3 0.2565546258 6.9812064930
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.717968639654585
@@ 1 2 -7.613708448101786
@@ 1 3 -7.592412908081557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9390 %
Double Excitation Contribution : 8.0610 %
||T1||/||T2|| : 3.3772
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 | | 0.843318 |
| 1 1 | 2 2 | 24 | | 0.220851 |
| 1 1 | 3 2 | 25 | | 0.363871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086487 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.123354 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104229 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115011 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191770
Printed all double excitations greater than 0.056784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4063 %
Double Excitation Contribution : 8.5937 %
||T1||/||T2|| : 3.2613
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 | | 0.877989 |
| 1 1 | 3 2 | 25 | | -0.319961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079601 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114719 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090896 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.156006 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191213
Printed all double excitations greater than 0.058630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1928 %
Double Excitation Contribution : 7.8072 %
||T1||/||T2|| : 3.4364
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 | | -0.436192 |
| 1 1 | 2 2 | 24 | | 0.231339 |
| 1 1 | 3 2 | 25 | | 0.795792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080649 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.069616 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098140 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.087866 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.109217 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.192034
Printed all double excitations greater than 0.055883
--------------------------
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 0.1173113479 3.1922041602
2 0.2152774132 5.8579964027
3 0.2557319958 6.9588215930
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.731656185951282
@@ 1 2 -7.633690120647605
@@ 1 3 -7.593235538043263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.0127 % / 1.1317 %
||T1||/||T2|| : 9.2940
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 | | 0.828821 |
| 1 1 | 2 2 | 24 | | 0.338081 |
| 1 1 | 3 2 | 25 | | 0.323407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.032702 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.035858 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046484 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022047 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045355 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.021435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3320 %
Double Excitation Contribution (+/-): 0.0057 % / 1.6623 %
||T1||/||T2|| : 7.6780
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 | | -0.255212 |
| 1 1 | 2 2 | 24 | | 0.799038 |
| 1 1 | 3 2 | 25 | | -0.366825 |
| 1 1 | 6 2 | 28 | | -0.328615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.059185 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035228 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035415 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041596 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044899 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8511 %
Double Excitation Contribution (+/-): 0.0093 % / 2.1397 %
||T1||/||T2|| : 6.7480
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 | | -0.459275 |
| 1 1 | 3 2 | 25 | | 0.822303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042292 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043739 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032235 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042889 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033143 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050025 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044416 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.056317 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029318
*******************************************************************************
--------------------------
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 0.1732708822 4.7149405467
2 0.2628037013 7.1512524881
3 0.3393310693 9.2336681007
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.675696651710139
@@ 2 2 -7.586163832556373
@@ 2 3 -7.509636464579514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8958 %
Double Excitation Contribution : 9.1042 %
||T1||/||T2|| : 3.1597
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 | | 0.756171 |
| 2 1 | 2 2 | 13 | | -0.550167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087524 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099818 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088329 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.111543 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095914 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069199 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072624 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070667 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.074109 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5493 %
Double Excitation Contribution : 8.4507 %
||T1||/||T2|| : 3.2914
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 | | 0.577743 |
| 2 1 | 2 2 | 13 | | 0.727865 |
| 2 1 | 4 2 | 15 | | 0.216459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.061759 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.079312 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060010 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.094053 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.072440 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080837 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087782 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085470 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099524 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9071 %
Double Excitation Contribution : 9.0929 %
||T1||/||T2|| : 3.1619
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 | | 0.936560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.095952 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124803 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100445 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.154712 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118135 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.066905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190690
Printed all double excitations greater than 0.060309
*******************************************************************************
--------------------------
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 0.1518193115 4.1312136148
2 0.2536094600 6.9010644550
3 0.3255304239 8.8581334356
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.697148222398993
@@ 2 2 -7.595358073875234
@@ 2 3 -7.523437110007014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4979 %
Double Excitation Contribution (+/-): 0.0091 % / 1.4931 %
||T1||/||T2|| : 8.0977
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 | | 0.679962 |
| 2 1 | 2 2 | 13 | | -0.634815 |
| 2 1 | 3 2 | 14 | | 0.250681 |
| 2 1 | 4 2 | 15 | | -0.217918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032301 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039329 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033109 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045351 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038363 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025688 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031562 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026874 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035006 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9054 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0873 %
||T1||/||T2|| : 6.8368
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 | | 0.708172 |
| 2 1 | 2 2 | 13 | | 0.615732 |
| 2 1 | 4 2 | 15 | | 0.247790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.040308 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048159 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041279 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.058348 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047979 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030122 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036423 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029007 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038787 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9916 %
Double Excitation Contribution (+/-): 0.0078 % / 2.0006 %
||T1||/||T2|| : 6.9850
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 | | 0.314385 |
| 2 1 | 3 2 | 14 | | 0.925804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028723 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050996 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054892 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046572 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.059659 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028344
*******************************************************************************
--------------------------
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 0.1732708822 4.7149405467
2 0.2628037013 7.1512524881
3 0.3393310693 9.2336681007
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.675696651710137
@@ 3 2 -7.586163832556377
@@ 3 3 -7.509636464579514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8958 %
Double Excitation Contribution : 9.1042 %
||T1||/||T2|| : 3.1597
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 | | 0.756171 |
| 3 1 | 2 2 | 13 | | -0.550167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087524 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099818 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088329 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.111543 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095914 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069199 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072624 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070667 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.074109 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5493 %
Double Excitation Contribution : 8.4507 %
||T1||/||T2|| : 3.2914
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 | | 0.577743 |
| 3 1 | 2 2 | 13 | | 0.727865 |
| 3 1 | 4 2 | 15 | | 0.216459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.061759 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.079312 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060010 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.094053 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.072440 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080837 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087782 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085470 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099524 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9071 %
Double Excitation Contribution : 9.0929 %
||T1||/||T2|| : 3.1619
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 | | 0.936560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.095952 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124803 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100445 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.154712 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118135 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.066905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190690
Printed all double excitations greater than 0.060309
*******************************************************************************
--------------------------
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 0.1518193115 4.1312136148
2 0.2536094600 6.9010644550
3 0.3255304239 8.8581334356
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.697148222398993
@@ 3 2 -7.595358073875237
@@ 3 3 -7.523437110007014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4979 %
Double Excitation Contribution (+/-): 0.0091 % / 1.4931 %
||T1||/||T2|| : 8.0977
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 | | 0.679962 |
| 3 1 | 2 2 | 13 | | -0.634815 |
| 3 1 | 3 2 | 14 | | 0.250681 |
| 3 1 | 4 2 | 15 | | -0.217918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032301 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039329 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033109 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045351 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038363 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025688 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031562 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026874 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035006 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9054 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0873 %
||T1||/||T2|| : 6.8368
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 | | 0.708172 |
| 3 1 | 2 2 | 13 | | 0.615732 |
| 3 1 | 4 2 | 15 | | 0.247790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.040308 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048159 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041279 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.058348 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047979 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030122 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036423 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029007 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038787 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9916 %
Double Excitation Contribution (+/-): 0.0078 % / 2.0006 %
||T1||/||T2|| : 6.9850
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 | | 0.314385 |
| 3 1 | 3 2 | 14 | | 0.925804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028723 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050996 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054892 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046572 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.059659 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028344
*******************************************************************************
--------------------------
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 0.3351366172 9.1195312538
2 0.5608583390 15.2617317494
3 0.6932162032 18.8633724445
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.513830916650530
@@ 4 2 -7.288109194880193
@@ 4 3 -7.155751330711809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7760 %
Double Excitation Contribution : 9.2240 %
||T1||/||T2|| : 3.1371
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 | | 0.948358 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102030 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120290 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105003 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.137311 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190553
Printed all double excitations greater than 0.060742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7718 %
Double Excitation Contribution : 97.2282 %
||T1||/||T2|| : 0.1688
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 | | -0.063766 |
| 4 1 | 2 2 | 6 | | -0.062546 |
| 4 1 | 3 2 | 7 | | -0.140229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274594 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.355571 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.355571 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.411435 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.232968 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.232968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7961
Printed all single excitations greater than 0.033297
Printed all double excitations greater than 0.197209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1283 %
Double Excitation Contribution : 93.8717 %
||T1||/||T2|| : 0.2555
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 | | 0.131075 |
| 4 1 | 3 2 | 7 | | 0.205975 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460244 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.249768 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.249736 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.418487 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.234477 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.234479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8254
Printed all single excitations greater than 0.049511
Printed all double excitations greater than 0.193775
*******************************************************************************
--------------------------
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 0.3352005930 9.1212721248
2 0.5514637219 15.0060912142
3 0.6781221790 18.4526431549
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.513766940816898
@@ 4 2 -7.297503811973283
@@ 4 3 -7.170845354833268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8481 %
Double Excitation Contribution (+/-): 0.0073 % / 2.1446 %
||T1||/||T2|| : 6.7432
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 | | 0.984150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052055 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061520 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052909 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.070529 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060391 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0187 % / 99.9813 %
||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 | -0.275412 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.360973 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.202646 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.360973 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.430111 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.246779 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.202646 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.246779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8517
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 : 18.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7454 %
Double Excitation Contribution (+/-): 0.0098 % / 99.2448 %
||T1||/||T2|| : 0.0867
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 | | 0.069183 |
| 4 1 | 3 2 | 7 | | 0.048842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.502258 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.256185 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.359052 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.502258 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.256185 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.359052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.017267
Printed all double excitations greater than 0.199253
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 : -7.8489675338634921
Iter. 1: Coupled cluster CC3 energy : -7.8491357337249967
Iter. 2: Coupled cluster CC3 energy : -7.8491657518606806
Iter. 3: Coupled cluster CC3 energy : -7.8491765116922094
Iter. 4: Coupled cluster CC3 energy : -7.8491783253180785
Iter. 5: Coupled cluster CC3 energy : -7.8491782553773977
Iter. 6: Coupled cluster CC3 energy : -7.8491780601728660
Iter. 7: Coupled cluster CC3 energy : -7.8491781018366824
Iter. 8: Coupled cluster CC3 energy : -7.8491781345946698
Iter. 9: Coupled cluster CC3 energy : -7.8491781358667136
CC3 energy converged to within 0.10D-07 is -7.849178135867
Final 2-norm of the CC vector function: 2.84318762D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8489675339
Total CC3 energy: -7.8491781359
+--------------------------------------------+
! 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= 0.256555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1305421143 3.5522316266
2 0.2349297533 6.3927637784
3 0.2563118867 6.9746012273
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.718636021609264
@@ 1 2 -7.614248382603266
@@ 1 3 -7.592866249141665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6690 %
Double Excitation Contribution : 8.3310 %
||T1||/||T2|| : 3.3171
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 | | 0.841785 |
| 1 1 | 2 2 | 24 | | 0.221669 |
| 1 1 | 3 2 | 25 | | 0.363051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088397 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125921 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106128 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116836 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2152 %
Double Excitation Contribution : 8.7848 %
||T1||/||T2|| : 3.2223
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 | | 0.876541 |
| 1 1 | 3 2 | 25 | | -0.320682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.081100 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116368 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092090 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.157817 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9908 %
Double Excitation Contribution : 8.0092 %
||T1||/||T2|| : 3.3891
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 | | -0.436268 |
| 1 1 | 2 2 | 24 | | 0.229180 |
| 1 1 | 3 2 | 25 | | 0.795138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082209 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070311 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100002 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089364 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110698 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191824
Printed all double excitations greater than 0.056601
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= 0.256312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130542 3.552232
2 0.234930 6.392764
3 0.256312 6.974602
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 -7.592866238503978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6690 %
Double Excitation Contribution : 8.3310 %
||T1||/||T2|| : 3.3171
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 | | 0.841785 |
| 1 1 | 2 2 | 24 | | 0.221669 |
| 1 1 | 3 2 | 25 | | 0.363051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088397 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125921 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106128 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116836 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2152 %
Double Excitation Contribution : 8.7848 %
||T1||/||T2|| : 3.2223
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 | | 0.876541 |
| 1 1 | 3 2 | 25 | | -0.320682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.081100 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116368 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092090 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.157817 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9908 %
Double Excitation Contribution : 8.0092 %
||T1||/||T2|| : 3.3891
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 | | -0.436268 |
| 1 1 | 2 2 | 24 | | 0.229180 |
| 1 1 | 3 2 | 25 | | 0.795138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082209 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.070311 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100002 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089364 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110698 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191824
Printed all double excitations greater than 0.056601
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= 0.234930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130544 3.552275
2 0.234931 6.392789
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.614247457054788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6690 %
Double Excitation Contribution : 8.3310 %
||T1||/||T2|| : 3.3171
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 | | 0.841785 |
| 1 1 | 2 2 | 24 | | 0.221664 |
| 1 1 | 3 2 | 25 | | 0.363053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088398 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125920 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106128 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116836 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2152 %
Double Excitation Contribution : 8.7848 %
||T1||/||T2|| : 3.2223
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 | | 0.876542 |
| 1 1 | 3 2 | 25 | | -0.320681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.081100 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.116368 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092090 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.157817 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.191013
Printed all double excitations greater than 0.059278
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130554 3.552549
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.718624345927084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6747 %
Double Excitation Contribution : 8.3253 %
||T1||/||T2|| : 3.3184
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 | | 0.841815 |
| 1 1 | 2 2 | 24 | | 0.221664 |
| 1 1 | 3 2 | 25 | | 0.363061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088352 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125858 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106081 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.116804 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191494
Printed all double excitations greater than 0.057707
--------------------------
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= 0.255732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173009954 3.1919224532
2 0.2151332291 5.8540729537
3 0.2554861081 6.9521306485
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.731877140498324
@@ 1 2 -7.634044906756329
@@ 1 3 -7.593692027740230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1652 %
||T1||/||T2|| : 9.1568
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 | | 0.828933 |
| 1 1 | 2 2 | 24 | | 0.337187 |
| 1 1 | 3 2 | 25 | | 0.323986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033383 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2873 %
Double Excitation Contribution (+/-): 0.0060 % / 1.7067 %
||T1||/||T2|| : 7.5754
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 | | -0.253537 |
| 1 1 | 2 2 | 24 | | 0.799507 |
| 1 1 | 3 2 | 25 | | -0.366374 |
| 1 1 | 6 2 | 28 | | -0.328636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.060354 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035764 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035930 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042092 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045291 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7879 %
Double Excitation Contribution (+/-): 0.0098 % / 2.2023 %
||T1||/||T2|| : 6.6487
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 | | -0.459334 |
| 1 1 | 3 2 | 25 | | 0.821728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043003 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.044892 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032673 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043478 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033441 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050966 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045171 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.057135 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029746
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= 0.255486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117301 3.191922
2 0.215133 5.854073
3 0.255486 6.952130
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 -7.593692035807268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1652 %
||T1||/||T2|| : 9.1568
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 | | 0.828933 |
| 1 1 | 2 2 | 24 | | 0.337187 |
| 1 1 | 3 2 | 25 | | 0.323986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033383 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2873 %
Double Excitation Contribution (+/-): 0.0060 % / 1.7067 %
||T1||/||T2|| : 7.5754
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 | | -0.253537 |
| 1 1 | 2 2 | 24 | | 0.799507 |
| 1 1 | 3 2 | 25 | | -0.366374 |
| 1 1 | 6 2 | 28 | | -0.328636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.060354 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035764 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035930 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042092 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045291 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7879 %
Double Excitation Contribution (+/-): 0.0098 % / 2.2023 %
||T1||/||T2|| : 6.6487
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 | | -0.459334 |
| 1 1 | 3 2 | 25 | | 0.821728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043003 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.044892 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032673 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043478 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033441 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050966 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045171 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.057135 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029746
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= 0.215133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117299 3.191872
2 0.215132 5.854051
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 -7.634045715453102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1652 %
||T1||/||T2|| : 9.1568
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 | | 0.828934 |
| 1 1 | 2 2 | 24 | | 0.337185 |
| 1 1 | 3 2 | 25 | | 0.323987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033384 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2873 %
Double Excitation Contribution (+/-): 0.0060 % / 1.7067 %
||T1||/||T2|| : 7.5754
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 | | -0.253532 |
| 1 1 | 2 2 | 24 | | 0.799509 |
| 1 1 | 3 2 | 25 | | -0.366372 |
| 1 1 | 6 2 | 28 | | -0.328637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.060353 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035764 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035930 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.042092 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045291 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026174
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117295 3.191755
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.731883299073657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1652 %
||T1||/||T2|| : 9.1568
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 | | 0.828934 |
| 1 1 | 2 2 | 24 | | 0.337185 |
| 1 1 | 3 2 | 25 | | 0.323987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033384 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036494 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047157 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022460 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
*******************************************************************************
--------------------------
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= 0.339331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728942377 4.7046915311
2 0.2625154096 7.1434076711
3 0.3390513665 9.2260570004
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.676283898118683
@@ 2 2 -7.586662726289003
@@ 2 3 -7.510126769379731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6572 %
Double Excitation Contribution : 9.3428 %
||T1||/||T2|| : 3.1150
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 | | 0.754644 |
| 2 1 | 2 2 | 13 | | -0.549974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3334 %
Double Excitation Contribution : 8.6666 %
||T1||/||T2|| : 3.2463
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 | | 0.577923 |
| 2 1 | 2 2 | 13 | | 0.726255 |
| 2 1 | 4 2 | 15 | | 0.216344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191137
Printed all double excitations greater than 0.058878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6936 %
Double Excitation Contribution : 9.3064 %
||T1||/||T2|| : 3.1217
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 | | 0.935354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.190466
Printed all double excitations greater than 0.061013
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= 0.339051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172894 4.704692
2 0.262515 7.143408
3 0.339051 9.226057
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 -7.510126754170967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6572 %
Double Excitation Contribution : 9.3428 %
||T1||/||T2|| : 3.1150
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 | | 0.754644 |
| 2 1 | 2 2 | 13 | | -0.549974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3334 %
Double Excitation Contribution : 8.6666 %
||T1||/||T2|| : 3.2463
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 | | 0.577923 |
| 2 1 | 2 2 | 13 | | 0.726255 |
| 2 1 | 4 2 | 15 | | 0.216344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191137
Printed all double excitations greater than 0.058878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6936 %
Double Excitation Contribution : 9.3064 %
||T1||/||T2|| : 3.1217
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 | | 0.935354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.190466
Printed all double excitations greater than 0.061013
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= 0.262515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172900 4.704847
2 0.262520 7.143529
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.586658266442456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6572 %
Double Excitation Contribution : 9.3428 %
||T1||/||T2|| : 3.1150
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 | | 0.754652 |
| 2 1 | 2 2 | 13 | | -0.549965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101375 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089478 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112833 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070822 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074054 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071732 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075220 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3334 %
Double Excitation Contribution : 8.6666 %
||T1||/||T2|| : 3.2463
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 | | 0.577913 |
| 2 1 | 2 2 | 13 | | 0.726262 |
| 2 1 | 4 2 | 15 | | 0.216346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062933 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080532 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060899 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095265 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073125 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082654 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089246 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086651 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100688 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191137
Printed all double excitations greater than 0.058878
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172907 4.705034
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.676271307294005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6638 %
Double Excitation Contribution : 9.3362 %
||T1||/||T2|| : 3.1162
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 | | 0.754684 |
| 2 1 | 2 2 | 13 | | -0.549982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089225 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101322 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089437 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112799 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096586 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070780 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074018 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071699 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075199 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061111
*******************************************************************************
--------------------------
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= 0.325530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1516729099 4.1272298251
2 0.2533866266 6.8950008488
3 0.3253330382 8.8527622973
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.697505225981523
@@ 2 2 -7.595791509313140
@@ 2 3 -7.523845097715820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679892 |
| 2 1 | 2 2 | 13 | | -0.634602 |
| 2 1 | 3 2 | 14 | | 0.250477 |
| 2 1 | 4 2 | 15 | | -0.217957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0077 % / 2.1424 %
||T1||/||T2|| : 6.7459
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 | | 0.707658 |
| 2 1 | 2 2 | 13 | | 0.615892 |
| 2 1 | 4 2 | 15 | | 0.247927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9335 %
Double Excitation Contribution (+/-): 0.0083 % / 2.0582 %
||T1||/||T2|| : 6.8841
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 | | 0.313720 |
| 2 1 | 3 2 | 14 | | 0.925714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028751
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= 0.325333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151673 4.127230
2 0.253387 6.895001
3 0.325333 8.852762
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 -7.523845103717006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679892 |
| 2 1 | 2 2 | 13 | | -0.634602 |
| 2 1 | 3 2 | 14 | | 0.250477 |
| 2 1 | 4 2 | 15 | | -0.217957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0077 % / 2.1424 %
||T1||/||T2|| : 6.7459
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 | | 0.707658 |
| 2 1 | 2 2 | 13 | | 0.615892 |
| 2 1 | 4 2 | 15 | | 0.247927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9335 %
Double Excitation Contribution (+/-): 0.0083 % / 2.0582 %
||T1||/||T2|| : 6.8841
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 | | 0.313720 |
| 2 1 | 3 2 | 14 | | 0.925714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028751
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= 0.253387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151671 4.127191
2 0.253385 6.894950
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 -7.595793368528645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679897 |
| 2 1 | 2 2 | 13 | | -0.634599 |
| 2 1 | 3 2 | 14 | | 0.250476 |
| 2 1 | 4 2 | 15 | | -0.217955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0077 % / 2.1424 %
||T1||/||T2|| : 6.7460
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 | | 0.707653 |
| 2 1 | 2 2 | 13 | | 0.615896 |
| 2 1 | 4 2 | 15 | | 0.247928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059074 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048379 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151670 4.127140
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 -7.697508531262343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679897 |
| 2 1 | 2 2 | 13 | | -0.634599 |
| 2 1 | 3 2 | 14 | | 0.250476 |
| 2 1 | 4 2 | 15 | | -0.217955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
*******************************************************************************
--------------------------
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= 0.339331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728942377 4.7046915311
2 0.2625154096 7.1434076711
3 0.3390513665 9.2260570004
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.676283898118683
@@ 3 2 -7.586662726289007
@@ 3 3 -7.510126769379732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6572 %
Double Excitation Contribution : 9.3428 %
||T1||/||T2|| : 3.1150
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 | | 0.754644 |
| 3 1 | 2 2 | 13 | | -0.549974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3334 %
Double Excitation Contribution : 8.6666 %
||T1||/||T2|| : 3.2463
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 | | 0.577923 |
| 3 1 | 2 2 | 13 | | 0.726255 |
| 3 1 | 4 2 | 15 | | 0.216344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191137
Printed all double excitations greater than 0.058878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6936 %
Double Excitation Contribution : 9.3064 %
||T1||/||T2|| : 3.1217
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 | | 0.935354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.190466
Printed all double excitations greater than 0.061013
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= 0.339051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172894 4.704692
2 0.262515 7.143408
3 0.339051 9.226057
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 -7.510126754170967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6572 %
Double Excitation Contribution : 9.3428 %
||T1||/||T2|| : 3.1150
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 | | 0.754644 |
| 3 1 | 2 2 | 13 | | -0.549974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101373 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089477 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112832 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070824 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074055 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071733 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075221 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3334 %
Double Excitation Contribution : 8.6666 %
||T1||/||T2|| : 3.2463
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 | | 0.577923 |
| 3 1 | 2 2 | 13 | | 0.726255 |
| 3 1 | 4 2 | 15 | | 0.216344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062934 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080533 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060900 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095267 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073126 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082653 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089245 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086650 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100687 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191137
Printed all double excitations greater than 0.058878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6936 %
Double Excitation Contribution : 9.3064 %
||T1||/||T2|| : 3.1217
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 | | 0.935354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.097956 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.126817 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101805 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.156501 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119014 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.067266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.190466
Printed all double excitations greater than 0.061013
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= 0.262515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172900 4.704847
2 0.262520 7.143529
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.586658266442461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6572 %
Double Excitation Contribution : 9.3428 %
||T1||/||T2|| : 3.1150
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 | | 0.754652 |
| 3 1 | 2 2 | 13 | | -0.549965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089282 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101375 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089478 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112833 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096600 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070822 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074054 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071732 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075220 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3334 %
Double Excitation Contribution : 8.6666 %
||T1||/||T2|| : 3.2463
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 | | 0.577913 |
| 3 1 | 2 2 | 13 | | 0.726262 |
| 3 1 | 4 2 | 15 | | 0.216346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062933 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080532 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.060899 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.095265 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073125 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082654 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089246 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086651 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100688 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191137
Printed all double excitations greater than 0.058878
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172907 4.705034
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.676271307294007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6638 %
Double Excitation Contribution : 9.3362 %
||T1||/||T2|| : 3.1162
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 | | 0.754684 |
| 3 1 | 2 2 | 13 | | -0.549982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089225 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101322 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089437 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.112799 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096586 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070780 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.074018 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071699 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.075199 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061111
*******************************************************************************
--------------------------
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= 0.325530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1516729099 4.1272298251
2 0.2533866266 6.8950008488
3 0.3253330382 8.8527622973
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.697505225981523
@@ 3 2 -7.595791509313145
@@ 3 3 -7.523845097715821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679892 |
| 3 1 | 2 2 | 13 | | -0.634602 |
| 3 1 | 3 2 | 14 | | 0.250477 |
| 3 1 | 4 2 | 15 | | -0.217957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0077 % / 2.1424 %
||T1||/||T2|| : 6.7459
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 | | 0.707658 |
| 3 1 | 2 2 | 13 | | 0.615892 |
| 3 1 | 4 2 | 15 | | 0.247927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9335 %
Double Excitation Contribution (+/-): 0.0083 % / 2.0582 %
||T1||/||T2|| : 6.8841
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 | | 0.313720 |
| 3 1 | 3 2 | 14 | | 0.925714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028751
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= 0.325333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151673 4.127230
2 0.253387 6.895001
3 0.325333 8.852762
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 -7.523845103717006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679892 |
| 3 1 | 2 2 | 13 | | -0.634602 |
| 3 1 | 3 2 | 14 | | 0.250477 |
| 3 1 | 4 2 | 15 | | -0.217957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027369 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035542 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0077 % / 2.1424 %
||T1||/||T2|| : 6.7459
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 | | 0.707658 |
| 3 1 | 2 2 | 13 | | 0.615892 |
| 3 1 | 4 2 | 15 | | 0.247927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059075 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048380 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9335 %
Double Excitation Contribution (+/-): 0.0083 % / 2.0582 %
||T1||/||T2|| : 6.8841
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 | | 0.313720 |
| 3 1 | 3 2 | 14 | | 0.925714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029171 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.052116 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.055848 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047256 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.060464 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028751
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= 0.253387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151671 4.127191
2 0.253385 6.894950
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 -7.595793368528650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679897 |
| 3 1 | 2 2 | 13 | | -0.634599 |
| 3 1 | 3 2 | 14 | | 0.250476 |
| 3 1 | 4 2 | 15 | | -0.217955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0077 % / 2.1424 %
||T1||/||T2|| : 6.7460
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 | | 0.707653 |
| 3 1 | 2 2 | 13 | | 0.615896 |
| 3 1 | 4 2 | 15 | | 0.247928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.041153 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048931 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041862 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.059074 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048379 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030774 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037061 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029479 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039314 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151670 4.127140
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 -7.697508531262343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5374 %
||T1||/||T2|| : 7.9778
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 | | 0.679897 |
| 3 1 | 2 2 | 13 | | -0.634599 |
| 3 1 | 3 2 | 14 | | 0.250476 |
| 3 1 | 4 2 | 15 | | -0.217955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033052 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040058 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033654 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045981 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038732 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026369 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032229 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027368 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035541 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
*******************************************************************************
--------------------------
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= 0.693216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3348124090 9.1107090985
2 0.5514275046 15.0051056925
3 0.6840746456 18.6146180100
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.514365726904156
@@ 4 2 -7.297750631232640
@@ 4 3 -7.165103490255585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5285 %
Double Excitation Contribution : 9.4715 %
||T1||/||T2|| : 3.0916
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 | | 0.947033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103982 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122167 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106254 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138916 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.190293
Printed all double excitations greater than 0.061552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5263 %
Double Excitation Contribution : 97.4737 %
||T1||/||T2|| : 0.1610
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 | | -0.064313 |
| 4 1 | 2 2 | 6 | | -0.059031 |
| 4 1 | 3 2 | 7 | | -0.132553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.277304 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358468 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358468 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.413631 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.230364 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.230364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7977
Printed all single excitations greater than 0.031789
Printed all double excitations greater than 0.197458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0050 %
Double Excitation Contribution : 94.9950 %
||T1||/||T2|| : 0.2295
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 | | 0.117094 |
| 4 1 | 3 2 | 7 | | 0.186697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462957 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.247716 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.247660 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.431257 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.238324 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.238327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8278
Printed all single excitations greater than 0.044744
Printed all double excitations greater than 0.194931
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= 0.684075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334813 9.110727
2 0.551447 15.005642
3 0.684094 18.615149
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.165083976255626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5285 %
Double Excitation Contribution : 9.4715 %
||T1||/||T2|| : 3.0916
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 | | 0.947034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103983 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122167 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106254 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138916 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.190293
Printed all double excitations greater than 0.061551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5264 %
Double Excitation Contribution : 97.4736 %
||T1||/||T2|| : 0.1610
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 | | -0.064310 |
| 4 1 | 2 2 | 6 | | -0.059034 |
| 4 1 | 3 2 | 7 | | -0.132557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.277296 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358464 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358464 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.413639 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.230368 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.230368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7977
Printed all single excitations greater than 0.031789
Printed all double excitations greater than 0.197457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0049 %
Double Excitation Contribution : 94.9951 %
||T1||/||T2|| : 0.2295
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 | | 0.117093 |
| 4 1 | 3 2 | 7 | | 0.186695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462961 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.247722 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.247666 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.431250 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.238321 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.238324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8278
Printed all single excitations greater than 0.044743
Printed all double excitations greater than 0.194931
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= 0.551447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334823 9.110989
2 0.551723 15.013149
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= 0.551723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334823 9.110988
2 0.551723 15.013134
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.297455595289681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5344 %
Double Excitation Contribution : 9.4656 %
||T1||/||T2|| : 3.0927
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 | | 0.947066 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103938 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122115 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106226 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138880 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.190299
Printed all double excitations greater than 0.061532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5327 %
Double Excitation Contribution : 97.4673 %
||T1||/||T2|| : 0.1612
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 | | -0.064283 |
| 4 1 | 2 2 | 6 | | -0.059138 |
| 4 1 | 3 2 | 7 | | -0.132761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.277180 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358358 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358358 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.413567 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.230449 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.230448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7976
Printed all single excitations greater than 0.031829
Printed all double excitations greater than 0.197451
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334837 9.111386
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.514340868462974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5436 %
Double Excitation Contribution : 9.4564 %
||T1||/||T2|| : 3.0943
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 | | 0.947114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103850 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.122033 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106166 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.138822 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190309
Printed all double excitations greater than 0.061503
*******************************************************************************
--------------------------
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= 0.678122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3349802927 9.1152774477
2 0.5417584386 14.7419970231
3 0.6683795068 18.1875315566
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.514197843156517
@@ 4 2 -7.307419697217122
@@ 4 3 -7.180798629102428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7859 %
Double Excitation Contribution (+/-): 0.0078 % / 2.2063 %
||T1||/||T2|| : 6.6457
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 | | 0.983838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053284 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062675 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053770 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071516 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060952 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0181 % / 99.9819 %
||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 | -0.277124 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363077 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.200452 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363077 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.432484 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.244230 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.200452 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.244230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8527
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 : 18.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6179 %
Double Excitation Contribution (+/-): 0.0097 % / 99.3724 %
||T1||/||T2|| : 0.0789
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 | | -0.016481 |
| 4 1 | 2 2 | 6 | | 0.062960 |
| 4 1 | 3 2 | 7 | | 0.044015 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504957 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.252626 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.360293 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504957 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252626 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.360293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.015722
Printed all double excitations greater than 0.199381
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= 0.668380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334980 9.115268
2 0.541780 14.742581
3 0.668401 18.188126
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.180776788627686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7859 %
Double Excitation Contribution (+/-): 0.0078 % / 2.2063 %
||T1||/||T2|| : 6.6457
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 | | 0.983838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053284 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062675 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053770 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071516 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060952 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0181 % / 99.9819 %
||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 | -0.277124 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363077 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.200452 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363077 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.432484 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.244230 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.200452 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.244230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8527
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 : 18.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6179 %
Double Excitation Contribution (+/-): 0.0097 % / 99.3724 %
||T1||/||T2|| : 0.0789
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 | | -0.016480 |
| 4 1 | 2 2 | 6 | | 0.062960 |
| 4 1 | 3 2 | 7 | | 0.044015 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504957 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.252626 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.360293 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504957 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252626 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.360293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.015722
Printed all double excitations greater than 0.199381
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= 0.541780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334976 9.115148
2 0.542049 14.749915
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= 0.542049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334976 9.115148
2 0.542049 14.749900
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.307129285155727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7859 %
Double Excitation Contribution (+/-): 0.0078 % / 2.2063 %
||T1||/||T2|| : 6.6457
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 | | 0.983838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053284 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062675 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053770 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071516 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060952 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0181 % / 99.9819 %
||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 | -0.277072 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363018 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.200529 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363018 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.432398 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.244283 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.200529 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.244283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8527
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= 0.334976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334991 9.115558
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.514187515651016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7890 %
Double Excitation Contribution (+/-): 0.0078 % / 2.2032 %
||T1||/||T2|| : 6.6504
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 | | 0.983855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053212 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.062605 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053722 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.071470 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060940 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.030942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029739
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7882633416
Total MP2 energy: -7.8373763092
Total CC2 energy: -7.8375073880
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1382597 | 3.76224 | 30344.494 | 96.65 |
| ^1A1 | 2 | 0.2425822 | 6.60100 | 53240.648 | 95.92 |
| ^1A1 | 3 | 0.2610552 | 7.10367 | 57294.995 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1188479 | 3.23402 | 26084.092 | 99.50 |
| ^3A1 | 2 | 0.2185528 | 5.94712 | 47966.788 | 99.25 |
| ^3A1 | 3 | 0.2607778 | 7.09612 | 57234.111 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1811502 | 4.92935 | 39757.880 | 95.67 |
| ^1B1 | 2 | 0.2682068 | 7.29828 | 58864.578 | 95.60 |
| ^1B1 | 3 | 0.3485052 | 9.48331 | 76488.046 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1555112 | 4.23168 | 34130.772 | 99.48 |
| ^3B1 | 2 | 0.2578304 | 7.01592 | 56587.225 | 98.92 |
| ^3B1 | 3 | 0.3319850 | 9.03377 | 72862.284 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1811502 | 4.92935 | 39757.880 | 95.67 |
| ^1B2 | 2 | 0.2682068 | 7.29828 | 58864.578 | 95.60 |
| ^1B2 | 3 | 0.3485052 | 9.48331 | 76488.046 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1555112 | 4.23168 | 34130.772 | 99.48 |
| ^3B2 | 2 | 0.2578304 | 7.01592 | 56587.225 | 98.92 |
| ^3B2 | 3 | 0.3319850 | 9.03377 | 72862.284 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3428075 | 9.32827 | 75237.541 | 95.49 |
| ^1A2 | 2 | 0.7060852 | 19.21356 | 154967.790 | 0.06 |
| ^1A2 | 3 | 0.7722645 | 21.01438 | 169492.455 | 86.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3433095 | 9.34193 | 75347.733 | 99.19 |
| ^3A2 | 2 | 0.7058918 | 19.20829 | 154925.336 | 0.00 |
| ^3A2 | 3 | 0.7711407 | 20.98380 | 169245.811 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6992476972
2 ^1A1 -7.5949251444
3 ^1A1 -7.5764521807
1 ^3A1 -7.7186595185
2 ^3A1 -7.6189546181
3 ^3A1 -7.5767295867
1 ^1B1 -7.6563571564
2 ^1B1 -7.5693006355
3 ^1B1 -7.4890022055
1 ^3B1 -7.6819961447
2 ^3B1 -7.5796770190
3 ^3B1 -7.5055223939
1 ^1B2 -7.6563571564
2 ^1B2 -7.5693006355
3 ^1B2 -7.4890022055
1 ^3B2 -7.6819961447
2 ^3B2 -7.5796770190
3 ^3B2 -7.5055223939
1 ^1A2 -7.4946999244
2 ^1A2 -7.1314221784
3 ^1A2 -7.0652429330
1 ^3A2 -7.4941978540
2 ^3A2 -7.1316156112
3 ^3A2 -7.0663667239
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8375073880
Total CCSD energy: -7.8489675339
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1309989 | 3.56466 | 28750.934 | 91.94 |
| ^1A1 | 2 | 0.2352591 | 6.40173 | 51633.401 | 91.41 |
| ^1A1 | 3 | 0.2565546 | 6.98121 | 56307.231 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1173113 | 3.19220 | 25746.865 | 98.86 |
| ^3A1 | 2 | 0.2152774 | 5.85800 | 47247.930 | 98.33 |
| ^3A1 | 3 | 0.2557320 | 6.95882 | 56126.685 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1732709 | 4.71494 | 38028.563 | 90.90 |
| ^1B1 | 2 | 0.2628037 | 7.15125 | 57678.745 | 91.55 |
| ^1B1 | 3 | 0.3393311 | 9.23367 | 74474.561 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1518193 | 4.13121 | 33320.487 | 98.50 |
| ^3B1 | 2 | 0.2536095 | 6.90106 | 55660.842 | 97.91 |
| ^3B1 | 3 | 0.3255304 | 8.85813 | 71445.669 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1732709 | 4.71494 | 38028.563 | 90.90 |
| ^1B2 | 2 | 0.2628037 | 7.15125 | 57678.745 | 91.55 |
| ^1B2 | 3 | 0.3393311 | 9.23367 | 74474.561 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1518193 | 4.13121 | 33320.487 | 98.50 |
| ^3B2 | 2 | 0.2536095 | 6.90106 | 55660.842 | 97.91 |
| ^3B2 | 3 | 0.3255304 | 8.85813 | 71445.669 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3351366 | 9.11953 | 73553.985 | 90.78 |
| ^1A2 | 2 | 0.5608583 | 15.26173 | 123094.176 | 2.77 |
| ^1A2 | 3 | 0.6932162 | 18.86337 | 152143.369 | 6.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3352006 | 9.12127 | 73568.026 | 97.85 |
| ^3A2 | 2 | 0.5514637 | 15.00609 | 121032.296 | 0.00 |
| ^3A2 | 3 | 0.6781222 | 18.45264 | 148830.614 | 0.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7179686397
2 ^1A1 -7.6137084481
3 ^1A1 -7.5924129081
1 ^3A1 -7.7316561860
2 ^3A1 -7.6336901206
3 ^3A1 -7.5932355380
1 ^1B1 -7.6756966517
2 ^1B1 -7.5861638326
3 ^1B1 -7.5096364646
1 ^3B1 -7.6971482224
2 ^3B1 -7.5953580739
3 ^3B1 -7.5234371100
1 ^1B2 -7.6756966517
2 ^1B2 -7.5861638326
3 ^1B2 -7.5096364646
1 ^3B2 -7.6971482224
2 ^3B2 -7.5953580739
3 ^3B2 -7.5234371100
1 ^1A2 -7.5138309167
2 ^1A2 -7.2881091949
3 ^1A2 -7.1557513307
1 ^3A2 -7.5137669408
2 ^3A2 -7.2975038120
3 ^3A2 -7.1708453548
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8489675339
Total CC3 energy: -7.8491781359
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1305538 | 3.55255 | 28653.245 | 91.67 |
| ^1A1 | 2 | 0.2349307 | 6.39279 | 51561.324 | 91.22 |
| ^1A1 | 3 | 0.2563119 | 6.97460 | 56253.959 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1172948 | 3.19175 | 25743.241 | 98.82 |
| ^3A1 | 2 | 0.2151324 | 5.85405 | 47216.108 | 98.29 |
| ^3A1 | 3 | 0.2554861 | 6.95213 | 56072.717 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1729068 | 4.70503 | 37948.662 | 90.66 |
| ^1B1 | 2 | 0.2625199 | 7.14353 | 57616.451 | 91.33 |
| ^1B1 | 3 | 0.3390514 | 9.22606 | 74413.176 | 90.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1516696 | 4.12714 | 33287.630 | 98.45 |
| ^3B1 | 2 | 0.2533848 | 6.89495 | 55611.528 | 97.85 |
| ^3B1 | 3 | 0.3253330 | 8.85276 | 71402.347 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1729068 | 4.70503 | 37948.662 | 90.66 |
| ^1B2 | 2 | 0.2625199 | 7.14353 | 57616.451 | 91.33 |
| ^1B2 | 3 | 0.3390514 | 9.22606 | 74413.176 | 90.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1516696 | 4.12714 | 33287.630 | 98.45 |
| ^3B2 | 2 | 0.2533848 | 6.89495 | 55611.528 | 97.85 |
| ^3B2 | 3 | 0.3253330 | 8.85276 | 71402.347 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3348373 | 9.11139 | 73488.285 | 90.54 |
| ^1A2 | 2 | 0.5517225 | 15.01313 | 121089.100 | 2.53 |
| ^1A2 | 3 | 0.6840942 | 18.61515 | 150141.312 | 5.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3349906 | 9.11556 | 73521.942 | 97.79 |
| ^3A2 | 2 | 0.5420489 | 14.74990 | 118965.971 | 0.00 |
| ^3A2 | 3 | 0.6684013 | 18.18813 | 146697.138 | 0.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7186243459
2 ^1A1 -7.6142474571
3 ^1A1 -7.5928662385
1 ^3A1 -7.7318832991
2 ^3A1 -7.6340457155
3 ^3A1 -7.5936920358
1 ^1B1 -7.6762713073
2 ^1B1 -7.5866582664
3 ^1B1 -7.5101267542
1 ^3B1 -7.6975085313
2 ^3B1 -7.5957933685
3 ^3B1 -7.5238451037
1 ^1B2 -7.6762713073
2 ^1B2 -7.5866582664
3 ^1B2 -7.5101267542
1 ^3B2 -7.6975085313
2 ^3B2 -7.5957933685
3 ^3B2 -7.5238451037
1 ^1A2 -7.5143408685
2 ^1A2 -7.2974555953
3 ^1A2 -7.1650839763
1 ^3A2 -7.5141875157
2 ^3A2 -7.3071292852
3 ^3A2 -7.1807767886
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 659.438 119.630
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 0 seconds
Total wall time used in DALTON: 2 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare087.cluster
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