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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-23.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 17:24:04 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 -0.28888916 Isotope 1
1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.305423 0.000000 1.000000 0.000000
IC 1.305423 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 387138.14 MHz ( 12.913538 cm-1)
@ Nuclear repulsion energy : 1.304347826087 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.14444336 2.90888470 9.70299492
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.08 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
-2.498994 -0.574880 -0.164311 -0.065815
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:24:04 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.92320822541 6.94D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.942510
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.95401583286 1.42D-01 -3.08D-02 2 0 0 0
Virial theorem: -V/T = 1.967531
@ MULPOP Li 0.32; H -0.32;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.95660086236 2.76D-02 -2.59D-03 2 0 0 0
Virial theorem: -V/T = 1.971146
@ MULPOP Li 0.23; H -0.23;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.95680378080 6.07D-03 -2.03D-04 2 0 0 0
Virial theorem: -V/T = 1.971551
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 5 -7.95682231568 1.42D-03 -1.85D-05 2 0 0 0
Virial theorem: -V/T = 1.971595
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 6 -7.95682354662 2.75D-04 -1.23D-06 2 0 0 0
Virial theorem: -V/T = 1.971624
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 7 -7.95682358861 2.42D-05 -4.20D-08 2 0 0 0
Virial theorem: -V/T = 1.971633
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 8 -7.95682358882 2.40D-06 -2.09D-10 2 0 0 0
Virial theorem: -V/T = 1.971633
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 9 -7.95682358882 3.74D-07 -2.04D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.956823588817 3.74D-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 -2.42027849 -0.31886058 0.00485939 0.06821540 0.10743044
0.20370088 0.23385896 0.26826831 0.38825483 0.48254219
0.62390160 0.73266737 0.78540563 0.82025885 0.98777326
1.30232339 1.33350453 1.83649998 2.89656190 3.75344457
4.04795595 4.70144362
2 B1 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192
0.73941522 0.76441511 0.95576537 1.51525643 3.74757484
4.56469782
3 B2 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192
0.73941522 0.76441511 0.95576537 1.51525643 3.74757484
4.56469782
4 A2 0.23385896 0.73266737 0.78540563 3.75344457
E(LUMO) : 0.00485939 au (symmetry 1)
- E(HOMO) : -0.31886058 au (symmetry 1)
------------------------------------------
gap : 0.32371997 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.162 0.023
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.956823588817
@ Nuclear repulsion: 1.304347826087
@ Electronic energy: -9.261171414904
@ Final gradient norm: 0.000000374388
Date and time (Linux) : Wed Oct 9 17:24:04 2019
Host name : nazare078.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 0.9908 -0.0123 -0.0263 0.0099 -0.0528 -0.0902 0.0000
2 Li :s -0.0320 0.8791 0.1455 0.0090 -0.9023 -0.7343 0.0000
3 Li :s -0.0243 -0.1526 -0.3567 1.0206 -1.0812 -0.2293 -0.0000
4 Li :s 0.0149 -0.3686 1.1131 -0.9107 2.8773 1.0307 -0.0000
5 Li :pz -0.1420 0.9497 -0.3465 0.2564 0.6815 0.3059 0.0000
6 Li :pz 0.0699 -0.4085 0.1230 1.3129 0.4095 -0.9205 -0.0000
7 Li :pz 0.0553 -0.3577 -0.4036 -1.5145 -0.6632 0.3166 -0.0000
8 Li :dxx 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 0.1235
9 Li :dyy 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 -0.1235
10 Li :dzz -0.0050 0.0212 0.0207 -0.0485 0.1095 -0.0547 -0.0000
11 Li :dxx 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 -0.5831
12 Li :dyy 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 0.5831
13 Li :dzz 0.0036 -0.0111 -0.0180 0.2776 -0.4054 0.5633 -0.0000
14 Li :fxxz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 0.0235
15 Li :fyyz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 -0.0235
16 Li :fzzz 0.0002 0.0006 0.0007 -0.0085 -0.0097 0.0712 -0.0000
17 H :s 0.0118 0.8011 -0.1136 0.1008 0.0242 0.2866 -0.0000
18 H :s 0.0327 -0.1567 0.0027 0.1816 -0.1468 -0.0674 -0.0000
19 H :s 0.0066 -0.0490 -0.1002 -1.0410 -0.0678 -0.4801 0.0000
21 H :pz -0.0087 -0.0095 0.0042 -0.0174 0.0615 -0.0967 0.0000
24 H :dzz -0.0005 0.0047 0.0001 -0.0063 0.0008 0.0165 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0167 0.1166 0.0805 0.1549 0.0000
2 Li :s -0.0490 -0.5644 0.0137 0.4856 0.0000
3 Li :s 4.8469 1.0538 -6.6345 2.0939 0.0000
4 Li :s -0.4736 -1.8106 -0.3082 -0.5992 -0.0000
5 Li :pz -0.6854 0.4754 -4.0998 0.9648 0.0000
6 Li :pz 4.8408 -0.2425 -0.6337 1.0866 0.0000
7 Li :pz -0.7744 -0.0868 1.7200 -0.6459 -0.0000
8 Li :dxx 0.0707 -0.1214 -0.1562 -0.4686 0.6058
9 Li :dyy 0.0707 -0.1214 -0.1562 -0.4686 -0.6058
10 Li :dzz -0.1405 -0.4490 0.0635 0.4105 -0.0000
11 Li :dxx -0.3172 0.6462 0.5823 0.2342 -0.3895
12 Li :dyy -0.3172 0.6462 0.5823 0.2342 0.3895
13 Li :dzz 1.3567 1.0706 -1.1872 -0.0228 0.0000
14 Li :fxxz 0.0103 0.1235 -0.3231 -0.0326 -0.2802
15 Li :fyyz 0.0103 0.1235 -0.3231 -0.0326 0.2802
16 Li :fzzz 0.0345 0.0710 -0.2731 -0.1095 0.0000
17 H :s -0.6329 -0.3361 0.3429 0.0436 -0.0000
18 H :s 0.9548 0.7204 -1.2117 0.9468 0.0000
19 H :s -6.4700 -1.1812 9.6355 -3.0827 -0.0000
20 H :pz 0.0023 0.0177 0.0314 -0.0262 -0.0000
21 H :pz -0.0130 -0.1639 0.0399 0.2794 0.0000
22 H :dxx -0.0307 -0.0153 0.0407 -0.0459 0.0040
23 H :dyy -0.0307 -0.0153 0.0407 -0.0459 -0.0040
24 H :dzz -0.0311 -0.0136 0.0332 -0.0552 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000
2 Li :px -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 -0.0000
3 Li :px 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000
4 Li :dxz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000
5 Li :dxz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 0.0000
6 Li :fxxx 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041
7 Li :fxyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124
8 Li :fxzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000
9 H :px 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000
10 H :px -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000
11 H :dxz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000
Orbital 8 9 10
1 Li :px -5.6638 -3.7553 1.7260
2 Li :px 1.4822 2.1462 -0.8208
3 Li :px 2.5950 1.3982 -0.6836
4 Li :dxz 0.1162 -1.4344 0.3134
5 Li :dxz -0.0098 0.2084 -0.1986
6 Li :fxxx 0.4262 0.1106 -0.0638
7 Li :fxyy 0.4262 0.1106 -0.0638
8 Li :fxzz 0.4696 -0.6103 -0.0398
9 H :px 0.0126 -0.1431 -0.3838
10 H :px -0.1625 2.2627 0.0177
11 H :dxz -0.0020 -0.0121 0.9896
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000
2 Li :py -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 0.0000
3 Li :py 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000
4 Li :dyz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000
5 Li :dyz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 -0.0000
6 Li :fxxy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124
7 Li :fyyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041
8 Li :fyzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000
9 H :py 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000
10 H :py -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000
11 H :dyz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000
Orbital 8 9 10
1 Li :py -5.6638 -3.7553 1.7260
2 Li :py 1.4822 2.1462 -0.8208
3 Li :py 2.5950 1.3982 -0.6836
4 Li :dyz 0.1162 -1.4344 0.3134
5 Li :dyz -0.0098 0.2084 -0.1986
6 Li :fxxy 0.4262 0.1106 -0.0638
7 Li :fyyy 0.4262 0.1106 -0.0638
8 Li :fyzz 0.4696 -0.6103 -0.0398
9 H :py 0.0126 -0.1431 -0.3838
10 H :py -0.1625 2.2627 0.0177
11 H :dyz -0.0020 -0.0121 0.9896
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2469 -1.2116 -0.8086 -0.1853
2 Li :dxy 1.1663 0.7789 0.4625 0.0669
3 Li :fxyz -0.0470 0.5603 -0.8327 -0.2070
4 H :dxy 0.0045 -0.0080 0.0216 1.0361
Total CPU time used in SIRIUS : 0.22 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:04 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -8.0016506443406747
Iter. 1: Coupled cluster CC2 energy : -8.0016481028683728
Iter. 2: Coupled cluster CC2 energy : -8.0017616438950760
Iter. 3: Coupled cluster CC2 energy : -8.0017639756149332
Iter. 4: Coupled cluster CC2 energy : -8.0017618284632874
Iter. 5: Coupled cluster CC2 energy : -8.0017622173420566
Iter. 6: Coupled cluster CC2 energy : -8.0017622297970679
Iter. 7: Coupled cluster CC2 energy : -8.0017622166541553
Iter. 8: Coupled cluster CC2 energy : -8.0017622186249824
CC2 energy converged to within 0.10D-07 is -8.001762218625
Final 2-norm of the CC vector function: 2.96634043D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9568235888
Total MP2 energy: -8.0016506443
Total CC2 energy: -8.0017622186
+--------------------------------------------+
! 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 0.1539920438 4.1903366701
2 0.2495544627 6.7907223665
3 0.2713112038 7.3827534080
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847770174789804
@@ 1 2 -7.752207755899006
@@ 1 3 -7.730451014792219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3115 %
Double Excitation Contribution : 3.6885 %
||T1||/||T2|| : 5.1099
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 | | 0.891412 |
| 1 1 | 2 2 | 24 | | -0.204142 |
| 1 1 | 3 2 | 25 | | -0.328379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.075365 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.096319 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.073227 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.062716 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.062330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3348 %
Double Excitation Contribution : 3.6652 %
||T1||/||T2|| : 5.1268
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 | | 0.900443 |
| 1 1 | 3 2 | 25 | | -0.359783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054261 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092947 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.052505 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.056860 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.082783 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.057043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9504 %
Double Excitation Contribution : 4.0496 %
||T1||/||T2|| : 4.8676
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 | | 0.393932 |
| 1 1 | 2 2 | 24 | | 0.292315 |
| 1 1 | 3 2 | 25 | | 0.827208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.043641 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081341 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080472 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.067558 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.066800 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.062180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195909
Printed all double excitations greater than 0.040247
--------------------------
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 0.1360949331 3.7033315139
2 0.2257832370 6.1438744106
3 0.2703587140 7.3568348425
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.865667285515603
@@ 1 2 -7.775978981609776
@@ 1 3 -7.731403504576536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4871 %
Double Excitation Contribution (+/-): 0.0072 % / 0.5057 %
||T1||/||T2|| : 13.9272
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 | | 0.846628 |
| 1 1 | 2 2 | 24 | | -0.356407 |
| 1 1 | 3 2 | 25 | | -0.265063 |
| 1 1 | 4 2 | 26 | | -0.213337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.026447 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028823 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027106 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3105 %
Double Excitation Contribution (+/-): 0.0034 % / 0.6861 %
||T1||/||T2|| : 12.0017
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 | | 0.285606 |
| 1 1 | 2 2 | 24 | | 0.795281 |
| 1 1 | 3 2 | 25 | | -0.402251 |
| 1 1 | 6 2 | 28 | | -0.272978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044921 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017383 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.016732 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021753 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.027186 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9748 %
Double Excitation Contribution (+/-): 0.0057 % / 1.0196 %
||T1||/||T2|| : 9.8255
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 | | 0.421686 |
| 1 1 | 2 2 | 24 | | 0.243487 |
| 1 1 | 3 2 | 25 | | 0.833314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040945 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029771 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024625 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.024759 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040892 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032741 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030982 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020251
*******************************************************************************
--------------------------
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 0.1910622561 5.1990684591
2 0.2768702780 7.5340235109
3 0.3554966204 9.6735551220
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.810699962512895
@@ 2 2 -7.724891940626246
@@ 2 3 -7.646265598262432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6254 %
Double Excitation Contribution : 4.3746 %
||T1||/||T2|| : 4.6754
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 | | 0.815211 |
| 2 1 | 2 2 | 13 | | -0.513304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.075784 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085446 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071970 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.065930 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060958 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047860 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043982 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7414 %
Double Excitation Contribution : 4.2586 %
||T1||/||T2|| : 4.7415
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 | | 0.532761 |
| 2 1 | 2 2 | 13 | | 0.792135 |
| 2 1 | 4 2 | 15 | | 0.200953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051261 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070731 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054537 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065401 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072500 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.069107 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.059295 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.063145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2053 %
Double Excitation Contribution : 3.7947 %
||T1||/||T2|| : 5.0351
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 | | 0.966895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060242 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083620 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065469 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087688 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042902 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038960
*******************************************************************************
--------------------------
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 0.1704285758 4.6375974555
2 0.2675307764 7.2798827436
3 0.3354219859 9.1272965295
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.831333642860180
@@ 2 2 -7.734231442261765
@@ 2 3 -7.666340232773392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4539 %
Double Excitation Contribution (+/-): 0.0052 % / 0.5409 %
||T1||/||T2|| : 13.4948
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 | | 0.723487 |
| 2 1 | 2 2 | 13 | | -0.597583 |
| 2 1 | 3 2 | 14 | | 0.274218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022918 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029748 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023027 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025896 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.024027 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016075 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0052 %
Double Excitation Contribution (+/-): 0.0045 % / 0.9903 %
||T1||/||T2|| : 9.9759
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 | | 0.674857 |
| 2 1 | 2 2 | 13 | | 0.660725 |
| 2 1 | 3 2 | 14 | | -0.210396 |
| 2 1 | 4 2 | 15 | | 0.215956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032199 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040708 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030189 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.034271 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027215 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.024542 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030285 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021166 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023099 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.020494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2591 %
Double Excitation Contribution (+/-): 0.0049 % / 0.7360 %
||T1||/||T2|| : 11.5746
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 | | 0.350158 |
| 2 1 | 3 2 | 14 | | 0.919030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020551 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018285 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018942 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032265 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035343 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029011 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.026487 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017215
*******************************************************************************
--------------------------
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 0.1910622561 5.1990684591
2 0.2768702780 7.5340235109
3 0.3554966204 9.6735551220
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.810699962512894
@@ 3 2 -7.724891940626248
@@ 3 3 -7.646265598262432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6254 %
Double Excitation Contribution : 4.3746 %
||T1||/||T2|| : 4.6754
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 | | 0.815211 |
| 3 1 | 2 2 | 13 | | -0.513304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.075784 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.085446 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.071970 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.065930 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.060958 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047860 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043982 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7414 %
Double Excitation Contribution : 4.2586 %
||T1||/||T2|| : 4.7415
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 | | 0.532761 |
| 3 1 | 2 2 | 13 | | 0.792135 |
| 3 1 | 4 2 | 15 | | 0.200953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051261 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070731 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054537 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065401 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072500 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.069107 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.059295 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.063145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2053 %
Double Excitation Contribution : 3.7947 %
||T1||/||T2|| : 5.0351
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 | | 0.966895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060242 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083620 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065469 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.087688 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042902 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.066561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038960
*******************************************************************************
--------------------------
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 0.1704285758 4.6375974555
2 0.2675307764 7.2798827436
3 0.3354219859 9.1272965295
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.831333642860178
@@ 3 2 -7.734231442261765
@@ 3 3 -7.666340232773392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4539 %
Double Excitation Contribution (+/-): 0.0052 % / 0.5409 %
||T1||/||T2|| : 13.4948
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 | | 0.723487 |
| 3 1 | 2 2 | 13 | | -0.597583 |
| 3 1 | 3 2 | 14 | | 0.274218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.022918 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.029748 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023027 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025896 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.024027 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016075 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0052 %
Double Excitation Contribution (+/-): 0.0045 % / 0.9903 %
||T1||/||T2|| : 9.9759
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 | | 0.674857 |
| 3 1 | 2 2 | 13 | | 0.660725 |
| 3 1 | 3 2 | 14 | | -0.210396 |
| 3 1 | 4 2 | 15 | | 0.215956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032199 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040708 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030189 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.034271 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027215 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.024542 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030285 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021166 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023099 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.020494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2591 %
Double Excitation Contribution (+/-): 0.0049 % / 0.7360 %
||T1||/||T2|| : 11.5746
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 | | 0.350158 |
| 3 1 | 3 2 | 14 | | 0.919030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020551 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018285 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018942 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032265 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035343 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029011 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.026487 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017215
*******************************************************************************
--------------------------
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.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3503253615 9.5328380110
2 0.7109044693 19.3446946512
3 0.7877802239 21.4365903457
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.651436857097901
@@ 4 2 -7.290857749308383
@@ 4 3 -7.213981994719623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6339 %
Double Excitation Contribution : 4.3661 %
||T1||/||T2|| : 4.6801
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 | | 0.974450 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.080803 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091740 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.085353 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.073941 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.069616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0562 %
Double Excitation Contribution : 99.9438 %
||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 | | 0.023033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004742
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8513 %
Double Excitation Contribution : 24.1487 %
||T1||/||T2|| : 1.7723
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 | | 0.629090 |
| 4 1 | 3 2 | 7 | | 0.596448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.299550 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.299545 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.117264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.174185
Printed all double excitations greater than 0.098283
*******************************************************************************
--------------------------
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 0.3508085170 9.5459853400
2 0.7107046058 19.3392560878
3 0.7891016398 21.4725479010
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.650953701631438
@@ 4 2 -7.291057612841687
@@ 4 3 -7.212660578835158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.0045 % / 0.7769 %
||T1||/||T2|| : 11.2688
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 | | 0.991542 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.034109 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.041534 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034583 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.035867 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.034812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0706 %
Double Excitation Contribution (+/-): 0.0039 % / 1.9255 %
||T1||/||T2|| : 7.1295
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 | | 0.589631 |
| 4 1 | 3 2 | 7 | | 0.791885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.078104 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.078101 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.028534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027781
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0017622186249824
Iter. 1: Coupled cluster CCSD energy : -8.0093153079240356
Iter. 2: Coupled cluster CCSD energy : -8.0122995570057469
Iter. 3: Coupled cluster CCSD energy : -8.0123211773028125
Iter. 4: Coupled cluster CCSD energy : -8.0123228544088185
Iter. 5: Coupled cluster CCSD energy : -8.0123317611664806
Iter. 6: Coupled cluster CCSD energy : -8.0123357513343763
Iter. 7: Coupled cluster CCSD energy : -8.0123367296482897
Iter. 8: Coupled cluster CCSD energy : -8.0123366714990478
Iter. 9: Coupled cluster CCSD energy : -8.0123365933869728
Iter. 10: Coupled cluster CCSD energy : -8.0123365513700424
Iter. 11: Coupled cluster CCSD energy : -8.0123365409122460
Iter. 12: Coupled cluster CCSD energy : -8.0123365517863370
Iter. 13: Coupled cluster CCSD energy : -8.0123365552828059
CCSD energy converged to within 0.10D-07 is -8.012336555283
Final 2-norm of the CC vector function: 9.01031112D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9568235888
Total RSTAR energy: -8.0017622186
Total CCSD energy: -8.0123365553
+--------------------------------------------+
! 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 0.1460100232 3.9731348411
2 0.2421379102 6.5889077068
3 0.2661125440 7.2412906775
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.866326532036819
@@ 1 2 -7.770198645062114
@@ 1 3 -7.746224011296264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7890 %
Double Excitation Contribution : 8.2110 %
||T1||/||T2|| : 3.3435
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 | | 0.865252 |
| 1 1 | 2 2 | 24 | | -0.209856 |
| 1 1 | 3 2 | 25 | | -0.324067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089889 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.129627 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.111281 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.105669 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1489 %
Double Excitation Contribution : 7.8511 %
||T1||/||T2|| : 3.4259
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 | | 0.870896 |
| 1 1 | 3 2 | 25 | | -0.369607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076359 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113955 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089446 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131237 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4186 %
Double Excitation Contribution : 7.5814 %
||T1||/||T2|| : 3.4914
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 | | 0.400182 |
| 1 1 | 2 2 | 24 | | 0.298239 |
| 1 1 | 3 2 | 25 | | 0.799988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.085773 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101601 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092613 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.098785 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.102974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192269
Printed all double excitations greater than 0.055069
--------------------------
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 0.1333061152 3.6274439185
2 0.2225283534 6.0553045206
3 0.2650268929 7.2117486080
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.879030440073986
@@ 1 2 -7.789808201932130
@@ 1 3 -7.747309662408885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7976 %
Double Excitation Contribution (+/-): 0.0095 % / 1.1929 %
||T1||/||T2|| : 9.0648
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 | | 0.852718 |
| 1 1 | 2 2 | 24 | | -0.334675 |
| 1 1 | 3 2 | 25 | | -0.280228 |
| 1 1 | 4 2 | 26 | | -0.201346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036100 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039318 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043977 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050279 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4923 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5041 %
||T1||/||T2|| : 8.0826
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 | | 0.234605 |
| 1 1 | 2 2 | 24 | | 0.809278 |
| 1 1 | 3 2 | 25 | | -0.404254 |
| 1 1 | 6 2 | 28 | | -0.268172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056377 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027464 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034724 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037952 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044840 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025668 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9659 %
Double Excitation Contribution (+/-): 0.0065 % / 2.0275 %
||T1||/||T2|| : 6.9399
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 | | 0.427473 |
| 1 1 | 2 2 | 24 | | 0.260814 |
| 1 1 | 3 2 | 25 | | 0.820263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043686 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041158 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032019 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034125 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030336 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051328 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046183 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.049419 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028524
*******************************************************************************
--------------------------
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 0.1831749077 4.9844427906
2 0.2709450854 7.3727908178
3 0.3466096401 9.4317280866
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.829161647599872
@@ 2 2 -7.741391469914765
@@ 2 3 -7.665726915220930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2479 %
Double Excitation Contribution : 8.7521 %
||T1||/||T2|| : 3.2289
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 | | 0.785467 |
| 2 1 | 2 2 | 13 | | -0.514256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087861 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104720 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094191 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101067 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.101862 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063514 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068970 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070417 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060693 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191048
Printed all double excitations greater than 0.059168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9121 %
Double Excitation Contribution : 8.0879 %
||T1||/||T2|| : 3.3711
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 | | 0.541886 |
| 2 1 | 2 2 | 13 | | 0.761407 |
| 2 1 | 4 2 | 15 | | 0.198934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074855 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076773 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067017 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082864 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094132 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.093772 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091463 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.099931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191742
Printed all double excitations greater than 0.056879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5534 %
Double Excitation Contribution : 8.4466 %
||T1||/||T2|| : 3.2923
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 | | 0.939599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090177 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124311 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101997 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.136601 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118333 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058126
*******************************************************************************
--------------------------
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 0.1656644862 4.5079599845
2 0.2629025932 7.1539434724
3 0.3292645960 8.9597454298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846672069063643
@@ 2 2 -7.749433962119626
@@ 2 3 -7.683071959234167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4700 %
Double Excitation Contribution (+/-): 0.0070 % / 1.5230 %
||T1||/||T2|| : 8.0226
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 | | 0.724938 |
| 2 1 | 2 2 | 13 | | -0.594271 |
| 2 1 | 3 2 | 14 | | 0.263894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034292 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043011 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036927 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042612 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042812 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024780 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030609 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027489 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028977 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0457 %
Double Excitation Contribution (+/-): 0.0053 % / 1.9489 %
||T1||/||T2|| : 7.0831
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 | | 0.664101 |
| 2 1 | 2 2 | 13 | | 0.667158 |
| 2 1 | 3 2 | 14 | | -0.199019 |
| 2 1 | 4 2 | 15 | | 0.219284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036025 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045496 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038832 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047614 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.044954 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032744 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040624 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033324 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037602 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1676 %
Double Excitation Contribution (+/-): 0.0055 % / 1.8268 %
||T1||/||T2|| : 7.3194
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 | | 0.325603 |
| 2 1 | 3 2 | 14 | | 0.922209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048491 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053968 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045990 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048631 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027073
*******************************************************************************
--------------------------
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 0.1831749077 4.9844427906
2 0.2709450854 7.3727908178
3 0.3466096401 9.4317280866
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.829161647599876
@@ 3 2 -7.741391469914765
@@ 3 3 -7.665726915220931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2479 %
Double Excitation Contribution : 8.7521 %
||T1||/||T2|| : 3.2289
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 | | 0.785467 |
| 3 1 | 2 2 | 13 | | -0.514256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087861 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.104720 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094191 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101067 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.101862 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063514 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.068970 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070417 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.060693 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191048
Printed all double excitations greater than 0.059168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9121 %
Double Excitation Contribution : 8.0879 %
||T1||/||T2|| : 3.3711
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 | | 0.541886 |
| 3 1 | 2 2 | 13 | | 0.761407 |
| 3 1 | 4 2 | 15 | | 0.198934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074855 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076773 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067017 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.082864 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094132 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.093772 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091463 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.099931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191742
Printed all double excitations greater than 0.056879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5534 %
Double Excitation Contribution : 8.4466 %
||T1||/||T2|| : 3.2923
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 | | 0.939599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090177 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.124311 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101997 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.136601 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118333 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058126
*******************************************************************************
--------------------------
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 0.1656644862 4.5079599845
2 0.2629025932 7.1539434724
3 0.3292645960 8.9597454298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846672069063643
@@ 3 2 -7.749433962119627
@@ 3 3 -7.683071959234169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4700 %
Double Excitation Contribution (+/-): 0.0070 % / 1.5230 %
||T1||/||T2|| : 8.0226
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 | | 0.724938 |
| 3 1 | 2 2 | 13 | | -0.594271 |
| 3 1 | 3 2 | 14 | | 0.263894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034292 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043011 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036927 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042612 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.042812 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024780 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030609 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027489 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028977 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0457 %
Double Excitation Contribution (+/-): 0.0053 % / 1.9489 %
||T1||/||T2|| : 7.0831
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 | | 0.664101 |
| 3 1 | 2 2 | 13 | | 0.667158 |
| 3 1 | 3 2 | 14 | | -0.199019 |
| 3 1 | 4 2 | 15 | | 0.219284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036025 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045496 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038832 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047614 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.044954 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.032744 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.040624 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033324 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037602 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1676 %
Double Excitation Contribution (+/-): 0.0055 % / 1.8268 %
||T1||/||T2|| : 7.3194
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 | | 0.325603 |
| 3 1 | 3 2 | 14 | | 0.922209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048491 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053968 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045990 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048631 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027073
*******************************************************************************
--------------------------
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 0.3428928977 9.3305903817
2 0.5957479483 16.2111263130
3 0.7198515925 19.5881582574
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669443657600300
@@ 4 2 -7.416588607001201
@@ 4 3 -7.292484962794052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4014 %
Double Excitation Contribution : 8.5986 %
||T1||/||T2|| : 3.2603
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 | | 0.952211 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100154 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.121878 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.109230 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.119312 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.119913 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191208
Printed all double excitations greater than 0.058647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3942 %
Double Excitation Contribution : 97.6058 %
||T1||/||T2|| : 0.1566
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 | | -0.047318 |
| 4 1 | 2 2 | 6 | | -0.034449 |
| 4 1 | 3 2 | 7 | | -0.143097 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.325130 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.366907 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.244562 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.366907 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.361340 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.250860 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.244562 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.250860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8803
Printed all single excitations greater than 0.030946
Printed all double excitations greater than 0.197591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6258 %
Double Excitation Contribution : 92.3742 %
||T1||/||T2|| : 0.2873
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 | | 0.108726 |
| 4 1 | 3 2 | 7 | | 0.250442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.488716 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.198477 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.198497 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.442274 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244316 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.196483 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244318 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.196483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.055230
Printed all double excitations greater than 0.192223
*******************************************************************************
--------------------------
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 0.3427281117 9.3261063282
2 0.5875963216 15.9893092682
3 0.7049299441 19.1821195501
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669608443539665
@@ 4 2 -7.424740233652939
@@ 4 3 -7.307406611179820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9791 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0158 %
||T1||/||T2|| : 6.9630
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 | | 0.985385 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050739 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062054 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054714 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.060996 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061886 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0120 % / 99.9880 %
||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 | -0.327520 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.372734 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.254327 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.372734 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.377520 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266596 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.254327 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8940
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8852 %
Double Excitation Contribution (+/-): 0.0068 % / 99.1081 %
||T1||/||T2|| : 0.0945
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 | | -0.068047 |
| 4 1 | 3 2 | 7 | | -0.062308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.511074 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.318082 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.295227 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.511074 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.318082 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.295227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.018817
Printed all double excitations greater than 0.199113
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0123365552828059
Iter. 1: Coupled cluster CC3 energy : -8.0124277171804064
Iter. 2: Coupled cluster CC3 energy : -8.0124438206027868
Iter. 3: Coupled cluster CC3 energy : -8.0124490111750131
Iter. 4: Coupled cluster CC3 energy : -8.0124502090365119
Iter. 5: Coupled cluster CC3 energy : -8.0124502688175365
Iter. 6: Coupled cluster CC3 energy : -8.0124501671952864
Iter. 7: Coupled cluster CC3 energy : -8.0124501652928277
CC3 energy converged to within 0.10D-07 is -8.012450165293
Final 2-norm of the CC vector function: 1.05443480D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9568235888
Total RSTAR energy: -8.0123365553
Total CC3 energy: -8.0124501653
+--------------------------------------------+
! 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= 0.266113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1457562446 3.9662291733
2 0.2420854575 6.5874803965
3 0.2660236485 7.2388717083
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.866693920674158
@@ 1 2 -7.770364707762369
@@ 1 3 -7.746426516792576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6187 %
Double Excitation Contribution : 8.3813 %
||T1||/||T2|| : 3.3062
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 | | 0.864065 |
| 1 1 | 2 2 | 24 | | -0.210362 |
| 1 1 | 3 2 | 25 | | -0.324115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0594 %
Double Excitation Contribution : 7.9406 %
||T1||/||T2|| : 3.4049
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 | | 0.870263 |
| 1 1 | 3 2 | 25 | | -0.369798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077154 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114813 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090105 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131969 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2978 %
Double Excitation Contribution : 7.7022 %
||T1||/||T2|| : 3.4617
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 | | 0.401043 |
| 1 1 | 2 2 | 24 | | 0.296836 |
| 1 1 | 3 2 | 25 | | 0.799314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.086780 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102794 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.093609 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.099534 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.103620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192143
Printed all double excitations greater than 0.055506
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= 0.266024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145756 3.966229
2 0.242085 6.587480
3 0.266024 7.238872
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 -7.746426514661918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6187 %
Double Excitation Contribution : 8.3813 %
||T1||/||T2|| : 3.3062
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 | | 0.864065 |
| 1 1 | 2 2 | 24 | | -0.210362 |
| 1 1 | 3 2 | 25 | | -0.324115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0594 %
Double Excitation Contribution : 7.9406 %
||T1||/||T2|| : 3.4049
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 | | 0.870263 |
| 1 1 | 3 2 | 25 | | -0.369798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077154 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114813 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090105 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131969 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2978 %
Double Excitation Contribution : 7.7022 %
||T1||/||T2|| : 3.4617
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 | | 0.401043 |
| 1 1 | 2 2 | 24 | | 0.296836 |
| 1 1 | 3 2 | 25 | | 0.799314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.086780 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102794 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.093609 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.099534 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.103620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192143
Printed all double excitations greater than 0.055506
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= 0.242085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145757 3.966261
2 0.242086 6.587485
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.770364521487356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6187 %
Double Excitation Contribution : 8.3813 %
||T1||/||T2|| : 3.3062
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 | | 0.864065 |
| 1 1 | 2 2 | 24 | | -0.210360 |
| 1 1 | 3 2 | 25 | | -0.324115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0594 %
Double Excitation Contribution : 7.9406 %
||T1||/||T2|| : 3.4049
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 | | 0.870263 |
| 1 1 | 3 2 | 25 | | -0.369798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077154 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114813 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090105 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.131969 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056358
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145762 3.966384
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.866688245579085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6187 %
Double Excitation Contribution : 8.3813 %
||T1||/||T2|| : 3.3062
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 | | 0.864065 |
| 1 1 | 2 2 | 24 | | -0.210360 |
| 1 1 | 3 2 | 25 | | -0.324115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091111 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131197 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.112510 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.106613 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.110697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
--------------------------
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= 0.265027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1333161381 3.6277166547
2 0.2225447583 6.0557509224
3 0.2649632705 7.2100173541
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.879134027212973
@@ 1 2 -7.789905406977800
@@ 1 3 -7.747486894828580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.0100 % / 1.2143 %
||T1||/||T2|| : 8.9823
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 | | 0.852657 |
| 1 1 | 2 2 | 24 | | -0.334195 |
| 1 1 | 3 2 | 25 | | -0.280811 |
| 1 1 | 4 2 | 26 | | -0.201049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036513 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5261 %
||T1||/||T2|| : 8.0229
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 | | 0.233406 |
| 1 1 | 2 2 | 24 | | 0.809414 |
| 1 1 | 3 2 | 25 | | -0.404288 |
| 1 1 | 6 2 | 28 | | -0.268219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056992 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027671 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034987 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.038171 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045028 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025927 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9312 %
Double Excitation Contribution (+/-): 0.0069 % / 2.0619 %
||T1||/||T2|| : 6.8802
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 | | 0.427881 |
| 1 1 | 2 2 | 24 | | 0.261330 |
| 1 1 | 3 2 | 25 | | 0.819756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044104 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041838 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032247 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034381 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030463 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051859 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046650 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.049810 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028767
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= 0.264963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133316 3.627717
2 0.222545 6.055751
3 0.264963 7.210017
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 -7.747486896888307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.0100 % / 1.2143 %
||T1||/||T2|| : 8.9823
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 | | 0.852657 |
| 1 1 | 2 2 | 24 | | -0.334195 |
| 1 1 | 3 2 | 25 | | -0.280811 |
| 1 1 | 4 2 | 26 | | -0.201049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036513 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5261 %
||T1||/||T2|| : 8.0229
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 | | 0.233406 |
| 1 1 | 2 2 | 24 | | 0.809414 |
| 1 1 | 3 2 | 25 | | -0.404288 |
| 1 1 | 6 2 | 28 | | -0.268219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056992 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027671 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034987 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.038171 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045028 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025927 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9312 %
Double Excitation Contribution (+/-): 0.0069 % / 2.0619 %
||T1||/||T2|| : 6.8802
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 | | 0.427881 |
| 1 1 | 2 2 | 24 | | 0.261330 |
| 1 1 | 3 2 | 25 | | 0.819756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044104 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041838 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032247 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034381 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030462 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051859 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046650 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.049810 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.051625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028767
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= 0.222545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133315 3.627678
2 0.222544 6.055723
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 -7.789906451358111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.0100 % / 1.2143 %
||T1||/||T2|| : 8.9823
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 | | 0.852658 |
| 1 1 | 2 2 | 24 | | -0.334193 |
| 1 1 | 3 2 | 25 | | -0.280812 |
| 1 1 | 4 2 | 26 | | -0.201048 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036514 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5260 %
||T1||/||T2|| : 8.0229
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 | | 0.233402 |
| 1 1 | 2 2 | 24 | | 0.809415 |
| 1 1 | 3 2 | 25 | | -0.404287 |
| 1 1 | 6 2 | 28 | | -0.268219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056991 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027671 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034987 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.038171 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045028 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025927 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.024811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133312 3.627599
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.879138348024330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.0100 % / 1.2143 %
||T1||/||T2|| : 8.9823
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 | | 0.852658 |
| 1 1 | 2 2 | 24 | | -0.334193 |
| 1 1 | 3 2 | 25 | | -0.280812 |
| 1 1 | 4 2 | 26 | | -0.201048 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036514 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039757 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044302 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.050630 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022129
*******************************************************************************
--------------------------
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= 0.346610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1830372450 4.9806967977
2 0.2708572779 7.3704014537
3 0.3465599662 9.4303763928
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.829412920317813
@@ 2 2 -7.741592887439302
@@ 2 3 -7.665890199063942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1184 %
Double Excitation Contribution : 8.8816 %
||T1||/||T2|| : 3.2030
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 | | 0.784378 |
| 2 1 | 2 2 | 13 | | -0.514556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7955 %
Double Excitation Contribution : 8.2045 %
||T1||/||T2|| : 3.3449
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 | | 0.542477 |
| 2 1 | 2 2 | 13 | | 0.760201 |
| 2 1 | 4 2 | 15 | | 0.199047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4446 %
Double Excitation Contribution : 8.5554 %
||T1||/||T2|| : 3.2693
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 | | 0.939050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
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= 0.346560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183037 4.980697
2 0.270857 7.370401
3 0.346560 9.430376
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 -7.665890198086752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1184 %
Double Excitation Contribution : 8.8816 %
||T1||/||T2|| : 3.2030
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 | | 0.784378 |
| 2 1 | 2 2 | 13 | | -0.514556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7955 %
Double Excitation Contribution : 8.2045 %
||T1||/||T2|| : 3.3449
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 | | 0.542477 |
| 2 1 | 2 2 | 13 | | 0.760201 |
| 2 1 | 4 2 | 15 | | 0.199047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4446 %
Double Excitation Contribution : 8.5554 %
||T1||/||T2|| : 3.2693
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 | | 0.939050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
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= 0.270857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183040 4.980774
2 0.270859 7.370457
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.741590832464092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1184 %
Double Excitation Contribution : 8.8816 %
||T1||/||T2|| : 3.2030
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 | | 0.784386 |
| 2 1 | 2 2 | 13 | | -0.514545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088871 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105582 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094896 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101629 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102271 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064443 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069782 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071121 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061239 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7955 %
Double Excitation Contribution : 8.2045 %
||T1||/||T2|| : 3.3449
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 | | 0.542465 |
| 2 1 | 2 2 | 13 | | 0.760209 |
| 2 1 | 4 2 | 15 | | 0.199048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075513 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077327 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067400 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083928 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094950 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094535 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091994 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183044 4.980870
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.829406538728880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1225 %
Double Excitation Contribution : 8.8775 %
||T1||/||T2|| : 3.2038
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 | | 0.784405 |
| 2 1 | 2 2 | 13 | | -0.514553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088829 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105548 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094873 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101612 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102261 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064410 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069756 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071100 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061225 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059590
*******************************************************************************
--------------------------
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= 0.329265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1656232399 4.5068376144
2 0.2628627285 7.1528587010
3 0.3292410600 8.9591049805
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846826925415711
@@ 2 2 -7.749587436743846
@@ 2 3 -7.683209105322558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724615 |
| 2 1 | 2 2 | 13 | | -0.594423 |
| 2 1 | 3 2 | 14 | | 0.263747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9778 %
||T1||/||T2|| : 7.0297
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 | | 0.664214 |
| 2 1 | 2 2 | 13 | | 0.666896 |
| 2 1 | 3 2 | 14 | | -0.198617 |
| 2 1 | 4 2 | 15 | | 0.219447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1371 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8570 %
||T1||/||T2|| : 7.2581
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 | | 0.324963 |
| 2 1 | 3 2 | 14 | | 0.922266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027297
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= 0.329241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165623 4.506838
2 0.262863 7.152859
3 0.329241 8.959105
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 -7.683209106049188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724615 |
| 2 1 | 2 2 | 13 | | -0.594423 |
| 2 1 | 3 2 | 14 | | 0.263747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9778 %
||T1||/||T2|| : 7.0297
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 | | 0.664214 |
| 2 1 | 2 2 | 13 | | 0.666896 |
| 2 1 | 3 2 | 14 | | -0.198617 |
| 2 1 | 4 2 | 15 | | 0.219447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1371 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8570 %
||T1||/||T2|| : 7.2581
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 | | 0.324963 |
| 2 1 | 3 2 | 14 | | 0.922266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027297
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= 0.262863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165622 4.506800
2 0.262861 7.152810
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 -7.749589239775111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724620 |
| 2 1 | 2 2 | 13 | | -0.594418 |
| 2 1 | 3 2 | 14 | | 0.263745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9778 %
||T1||/||T2|| : 7.0297
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 | | 0.664209 |
| 2 1 | 2 2 | 13 | | 0.666900 |
| 2 1 | 3 2 | 14 | | -0.198618 |
| 2 1 | 4 2 | 15 | | 0.219448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036463 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047924 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033640 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165620 4.506748
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 -7.846830201437766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724620 |
| 2 1 | 2 2 | 13 | | -0.594418 |
| 2 1 | 3 2 | 14 | | 0.263745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
*******************************************************************************
--------------------------
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= 0.346610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1830372450 4.9806967977
2 0.2708572779 7.3704014537
3 0.3465599662 9.4303763928
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.829412920317813
@@ 3 2 -7.741592887439307
@@ 3 3 -7.665890199063942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1184 %
Double Excitation Contribution : 8.8816 %
||T1||/||T2|| : 3.2030
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 | | 0.784378 |
| 3 1 | 2 2 | 13 | | -0.514556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7955 %
Double Excitation Contribution : 8.2045 %
||T1||/||T2|| : 3.3449
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 | | 0.542477 |
| 3 1 | 2 2 | 13 | | 0.760201 |
| 3 1 | 4 2 | 15 | | 0.199047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4446 %
Double Excitation Contribution : 8.5554 %
||T1||/||T2|| : 3.2693
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 | | 0.939050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
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= 0.346560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183037 4.980697
2 0.270857 7.370401
3 0.346560 9.430376
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 -7.665890198086752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1184 %
Double Excitation Contribution : 8.8816 %
||T1||/||T2|| : 3.2030
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 | | 0.784378 |
| 3 1 | 2 2 | 13 | | -0.514556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088870 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105581 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094895 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101628 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102270 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064444 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069783 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071122 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061240 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7955 %
Double Excitation Contribution : 8.2045 %
||T1||/||T2|| : 3.3449
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 | | 0.542477 |
| 3 1 | 2 2 | 13 | | 0.760201 |
| 3 1 | 4 2 | 15 | | 0.199047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075514 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077328 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067402 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083927 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094949 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094534 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091993 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4446 %
Double Excitation Contribution : 8.5554 %
||T1||/||T2|| : 3.2693
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 | | 0.939050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091229 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125384 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.102797 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.137398 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118833 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.067328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
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= 0.270857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183040 4.980774
2 0.270859 7.370457
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.741590832464095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1184 %
Double Excitation Contribution : 8.8816 %
||T1||/||T2|| : 3.2030
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 | | 0.784386 |
| 3 1 | 2 2 | 13 | | -0.514545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088871 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105582 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094896 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101629 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102271 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064443 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069782 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071121 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061239 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7955 %
Double Excitation Contribution : 8.2045 %
||T1||/||T2|| : 3.3449
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 | | 0.542465 |
| 3 1 | 2 2 | 13 | | 0.760209 |
| 3 1 | 4 2 | 15 | | 0.199048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075513 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077327 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067400 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083928 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094950 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.094535 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.091994 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.100355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183044 4.980870
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.829406538728879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1225 %
Double Excitation Contribution : 8.8775 %
||T1||/||T2|| : 3.2038
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 | | 0.784405 |
| 3 1 | 2 2 | 13 | | -0.514553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.088829 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105548 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.094873 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101612 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.102261 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064410 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069756 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071100 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.061225 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.069568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059590
*******************************************************************************
--------------------------
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= 0.329265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1656232399 4.5068376144
2 0.2628627285 7.1528587010
3 0.3292410600 8.9591049805
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846826925415709
@@ 3 2 -7.749587436743849
@@ 3 3 -7.683209105322559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724615 |
| 3 1 | 2 2 | 13 | | -0.594423 |
| 3 1 | 3 2 | 14 | | 0.263747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9778 %
||T1||/||T2|| : 7.0297
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 | | 0.664214 |
| 3 1 | 2 2 | 13 | | 0.666896 |
| 3 1 | 3 2 | 14 | | -0.198617 |
| 3 1 | 4 2 | 15 | | 0.219447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1371 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8570 %
||T1||/||T2|| : 7.2581
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 | | 0.324963 |
| 3 1 | 3 2 | 14 | | 0.922266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027297
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= 0.329241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165623 4.506838
2 0.262863 7.152859
3 0.329241 8.959105
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 -7.683209106049189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724615 |
| 3 1 | 2 2 | 13 | | -0.594423 |
| 3 1 | 3 2 | 14 | | 0.263747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043423 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9778 %
||T1||/||T2|| : 7.0297
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 | | 0.664214 |
| 3 1 | 2 2 | 13 | | 0.666896 |
| 3 1 | 3 2 | 14 | | -0.198617 |
| 3 1 | 4 2 | 15 | | 0.219447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036464 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047925 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033639 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1371 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8570 %
||T1||/||T2|| : 7.2581
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 | | 0.324963 |
| 3 1 | 3 2 | 14 | | 0.922266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049090 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054467 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046385 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.048964 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027297
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= 0.262863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165622 4.506800
2 0.262861 7.152810
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 -7.749589239775114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724620 |
| 3 1 | 2 2 | 13 | | -0.594418 |
| 3 1 | 3 2 | 14 | | 0.263745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9778 %
||T1||/||T2|| : 7.0297
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 | | 0.664209 |
| 3 1 | 2 2 | 13 | | 0.666900 |
| 3 1 | 3 2 | 14 | | -0.198618 |
| 3 1 | 4 2 | 15 | | 0.219448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036463 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045894 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039154 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.047924 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045175 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033167 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041011 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033640 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037866 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165620 4.506748
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 -7.846830201437765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4446 %
Double Excitation Contribution (+/-): 0.0073 % / 1.5481 %
||T1||/||T2|| : 7.9557
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 | | 0.724620 |
| 3 1 | 2 2 | 13 | | -0.594418 |
| 3 1 | 3 2 | 14 | | 0.263745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034740 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043424 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037263 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042897 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.043027 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025179 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030988 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027805 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.029235 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024943
*******************************************************************************
--------------------------
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= 0.719852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3428190710 9.3285814554
2 0.5905660396 16.0701194044
3 0.7149717484 19.4553709445
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669631094295669
@@ 4 2 -7.421884125712170
@@ 4 3 -7.297478416910399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2750 %
Double Excitation Contribution : 8.7250 %
||T1||/||T2|| : 3.2344
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 | | 0.951538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101332 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122943 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110047 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120049 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120454 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2523 %
Double Excitation Contribution : 97.7477 %
||T1||/||T2|| : 0.1518
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 | | -0.047425 |
| 4 1 | 2 2 | 6 | | -0.033309 |
| 4 1 | 3 2 | 7 | | -0.138299 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.326971 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368999 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.242843 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368999 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.363114 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249214 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.242843 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8808
Printed all single excitations greater than 0.030015
Printed all double excitations greater than 0.197735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7221 %
Double Excitation Contribution : 93.2779 %
||T1||/||T2|| : 0.2685
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 | | 0.101115 |
| 4 1 | 3 2 | 7 | | 0.235406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.490930 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.197128 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.197165 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.451427 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.245179 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.199235 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.245182 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.199234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8876
Printed all single excitations greater than 0.051854
Printed all double excitations greater than 0.193161
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= 0.714972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342819 9.328585
2 0.590572 16.070289
3 0.714978 19.455533
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.297472463492383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2750 %
Double Excitation Contribution : 8.7250 %
||T1||/||T2|| : 3.2344
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 | | 0.951538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101333 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122944 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110047 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120049 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120455 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2523 %
Double Excitation Contribution : 97.7477 %
||T1||/||T2|| : 0.1518
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 | | -0.047424 |
| 4 1 | 2 2 | 6 | | -0.033310 |
| 4 1 | 3 2 | 7 | | -0.138300 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.326968 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368998 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.242842 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368998 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.363116 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249216 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.242842 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8808
Printed all single excitations greater than 0.030016
Printed all double excitations greater than 0.197735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7221 %
Double Excitation Contribution : 93.2779 %
||T1||/||T2|| : 0.2684
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 | | 0.101114 |
| 4 1 | 3 2 | 7 | | 0.235405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.490932 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.197130 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.197167 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.451425 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.245177 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.199234 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.245181 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.199233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8876
Printed all single excitations greater than 0.051854
Printed all double excitations greater than 0.193161
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= 0.590572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342823 9.328680
2 0.590725 16.074458
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= 0.590725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342823 9.328680
2 0.590725 16.074453
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.421724868281975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2752 %
Double Excitation Contribution : 8.7248 %
||T1||/||T2|| : 3.2344
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 | | 0.951539 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101336 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122946 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110049 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120051 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120456 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2534 %
Double Excitation Contribution : 97.7466 %
||T1||/||T2|| : 0.1518
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 | | -0.047405 |
| 4 1 | 2 2 | 6 | | -0.033333 |
| 4 1 | 3 2 | 7 | | -0.138340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.326940 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368972 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.242871 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368972 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.363098 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249233 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.242871 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8807
Printed all single excitations greater than 0.030023
Printed all double excitations greater than 0.197734
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342830 9.328878
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.669620205653731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2835 %
Double Excitation Contribution : 8.7165 %
||T1||/||T2|| : 3.2361
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 | | 0.951583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101244 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122863 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.109986 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.120002 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.120428 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.060432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059047
*******************************************************************************
--------------------------
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= 0.704930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3427044971 9.3254637407
2 0.5822467854 15.8437409828
3 0.6996439907 19.0382814407
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669745668206857
@@ 4 2 -7.430203379882016
@@ 4 3 -7.312806174607982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0483 %
||T1||/||T2|| : 6.9060
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 | | 0.985218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051448 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062693 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055235 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061436 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062220 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0118 % / 99.9882 %
||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 | -0.328672 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374410 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.252253 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374410 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.379662 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.264958 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252253 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.264958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8945
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7924 %
Double Excitation Contribution (+/-): 0.0068 % / 99.2008 %
||T1||/||T2|| : 0.0894
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 | | 0.018268 |
| 4 1 | 2 2 | 6 | | -0.064702 |
| 4 1 | 3 2 | 7 | | -0.058316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.513617 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.314381 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.297101 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.513617 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.314381 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.297101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.017804
Printed all double excitations greater than 0.199206
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= 0.699644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342704 9.325458
2 0.582254 15.843929
3 0.699651 19.038469
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.312799288849776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0483 %
||T1||/||T2|| : 6.9060
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 | | 0.985218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051448 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062693 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055235 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061436 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062220 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0118 % / 99.9882 %
||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 | -0.328672 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374410 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.252253 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374410 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.379662 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.264958 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252253 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.264958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8945
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7924 %
Double Excitation Contribution (+/-): 0.0068 % / 99.2008 %
||T1||/||T2|| : 0.0894
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 | | 0.018267 |
| 4 1 | 2 2 | 6 | | -0.064702 |
| 4 1 | 3 2 | 7 | | -0.058316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.513617 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.314381 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.297101 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.513617 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.314381 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.297101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.017803
Printed all double excitations greater than 0.199206
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= 0.582254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342700 9.325342
2 0.582403 15.847980
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= 0.582403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342700 9.325342
2 0.582402 15.847975
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.430047799470670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0483 %
||T1||/||T2|| : 6.9060
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 | | 0.985218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051448 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062693 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055235 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061436 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062220 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0119 % / 99.9881 %
||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 | -0.328653 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374387 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.252288 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374387 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.379639 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.264975 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.252288 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.264975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8945
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= 0.342700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342706 9.325510
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.669743950817621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9483 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0463 %
||T1||/||T2|| : 6.9094
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 | | 0.985228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051398 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062647 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055202 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.061412 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.062209 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9568235888
Total MP2 energy: -8.0016506443
Total CC2 energy: -8.0017622186
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1539920 | 4.19034 | 33797.347 | 96.31 |
| ^1A1 | 2 | 0.2495545 | 6.79072 | 54770.873 | 96.33 |
| ^1A1 | 3 | 0.2713112 | 7.38275 | 59545.926 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1360949 | 3.70333 | 29869.385 | 99.49 |
| ^3A1 | 2 | 0.2257832 | 6.14387 | 49553.692 | 99.31 |
| ^3A1 | 3 | 0.2703587 | 7.35683 | 59336.879 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1910623 | 5.19907 | 41933.318 | 95.63 |
| ^1B1 | 2 | 0.2768703 | 7.53402 | 60766.002 | 95.74 |
| ^1B1 | 3 | 0.3554966 | 9.67356 | 78022.489 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1704286 | 4.63760 | 37404.748 | 99.45 |
| ^3B1 | 2 | 0.2675308 | 7.27988 | 58716.218 | 99.01 |
| ^3B1 | 3 | 0.3354220 | 9.12730 | 73616.616 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1910623 | 5.19907 | 41933.318 | 95.63 |
| ^1B2 | 2 | 0.2768703 | 7.53402 | 60766.002 | 95.74 |
| ^1B2 | 3 | 0.3554966 | 9.67356 | 78022.489 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1704286 | 4.63760 | 37404.748 | 99.45 |
| ^3B2 | 2 | 0.2675308 | 7.27988 | 58716.218 | 99.01 |
| ^3B2 | 3 | 0.3354220 | 9.12730 | 73616.616 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3503254 | 9.53284 | 76887.529 | 95.63 |
| ^1A2 | 2 | 0.7109045 | 19.34469 | 156025.495 | 0.06 |
| ^1A2 | 3 | 0.7877802 | 21.43659 | 172897.773 | 75.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3508085 | 9.54599 | 76993.569 | 99.22 |
| ^3A2 | 2 | 0.7107046 | 19.33926 | 155981.630 | 0.00 |
| ^3A2 | 3 | 0.7891016 | 21.47255 | 173187.790 | 98.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8477701748
2 ^1A1 -7.7522077559
3 ^1A1 -7.7304510148
1 ^3A1 -7.8656672855
2 ^3A1 -7.7759789816
3 ^3A1 -7.7314035046
1 ^1B1 -7.8106999625
2 ^1B1 -7.7248919406
3 ^1B1 -7.6462655983
1 ^3B1 -7.8313336429
2 ^3B1 -7.7342314423
3 ^3B1 -7.6663402328
1 ^1B2 -7.8106999625
2 ^1B2 -7.7248919406
3 ^1B2 -7.6462655983
1 ^3B2 -7.8313336429
2 ^3B2 -7.7342314423
3 ^3B2 -7.6663402328
1 ^1A2 -7.6514368571
2 ^1A2 -7.2908577493
3 ^1A2 -7.2139819947
1 ^3A2 -7.6509537016
2 ^3A2 -7.2910576128
3 ^3A2 -7.2126605788
Total SCF energy: -7.9568235888
Total RSTAR energy: -8.0017622186
Total CCSD energy: -8.0123365553
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1460100 | 3.97313 | 32045.496 | 91.79 |
| ^1A1 | 2 | 0.2421379 | 6.58891 | 53143.128 | 92.15 |
| ^1A1 | 3 | 0.2661125 | 7.24129 | 58404.952 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1333061 | 3.62744 | 29257.310 | 98.80 |
| ^3A1 | 2 | 0.2225284 | 6.05530 | 48839.328 | 98.49 |
| ^3A1 | 3 | 0.2650269 | 7.21175 | 58166.679 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1831749 | 4.98444 | 40202.245 | 91.25 |
| ^1B1 | 2 | 0.2709451 | 7.37279 | 59465.572 | 91.91 |
| ^1B1 | 3 | 0.3466096 | 9.43173 | 76072.022 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1656645 | 4.50796 | 36359.152 | 98.47 |
| ^3B1 | 2 | 0.2629026 | 7.15394 | 57700.449 | 98.05 |
| ^3B1 | 3 | 0.3292646 | 8.95975 | 72265.225 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1831749 | 4.98444 | 40202.245 | 91.25 |
| ^1B2 | 2 | 0.2709451 | 7.37279 | 59465.572 | 91.91 |
| ^1B2 | 3 | 0.3466096 | 9.43173 | 76072.022 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1656645 | 4.50796 | 36359.152 | 98.47 |
| ^3B2 | 2 | 0.2629026 | 7.15394 | 57700.449 | 98.05 |
| ^3B2 | 3 | 0.3292646 | 8.95975 | 72265.225 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3428929 | 9.33059 | 75256.292 | 91.40 |
| ^1A2 | 2 | 0.5957479 | 16.21113 | 130751.560 | 2.39 |
| ^1A2 | 3 | 0.7198516 | 19.58816 | 157989.161 | 7.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3427281 | 9.32611 | 75220.125 | 97.98 |
| ^3A2 | 2 | 0.5875963 | 15.98931 | 128962.485 | 0.00 |
| ^3A2 | 3 | 0.7049299 | 19.18212 | 154714.238 | 0.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8663265320
2 ^1A1 -7.7701986451
3 ^1A1 -7.7462240113
1 ^3A1 -7.8790304401
2 ^3A1 -7.7898082019
3 ^3A1 -7.7473096624
1 ^1B1 -7.8291616476
2 ^1B1 -7.7413914699
3 ^1B1 -7.6657269152
1 ^3B1 -7.8466720691
2 ^3B1 -7.7494339621
3 ^3B1 -7.6830719592
1 ^1B2 -7.8291616476
2 ^1B2 -7.7413914699
3 ^1B2 -7.6657269152
1 ^3B2 -7.8466720691
2 ^3B2 -7.7494339621
3 ^3B2 -7.6830719592
1 ^1A2 -7.6694436576
2 ^1A2 -7.4165886070
3 ^1A2 -7.2924849628
1 ^3A2 -7.6696084435
2 ^3A2 -7.4247402337
3 ^3A2 -7.3074066112
Total SCF energy: -7.9568235888
Total RSTAR energy: -8.0123365553
Total CC3 energy: -8.0124501653
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1457619 | 3.96638 | 31991.043 | 91.62 |
| ^1A1 | 2 | 0.2420856 | 6.58749 | 53131.657 | 92.06 |
| ^1A1 | 3 | 0.2660237 | 7.23887 | 58385.442 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1333118 | 3.62760 | 29258.562 | 98.78 |
| ^3A1 | 2 | 0.2225437 | 6.05572 | 48842.699 | 98.47 |
| ^3A1 | 3 | 0.2649633 | 7.21002 | 58152.715 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1830436 | 4.98087 | 40173.432 | 91.12 |
| ^1B1 | 2 | 0.2708593 | 7.37046 | 59446.752 | 91.80 |
| ^1B1 | 3 | 0.3465600 | 9.43038 | 76061.120 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1656200 | 4.50675 | 36349.380 | 98.44 |
| ^3B1 | 2 | 0.2628609 | 7.15281 | 57691.304 | 98.02 |
| ^3B1 | 3 | 0.3292411 | 8.95910 | 72260.059 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1830436 | 4.98087 | 40173.432 | 91.12 |
| ^1B2 | 2 | 0.2708593 | 7.37046 | 59446.752 | 91.80 |
| ^1B2 | 3 | 0.3465600 | 9.43038 | 76061.120 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1656200 | 4.50675 | 36349.380 | 98.44 |
| ^3B2 | 2 | 0.2628609 | 7.15281 | 57691.304 | 98.02 |
| ^3B2 | 3 | 0.3292411 | 8.95910 | 72260.059 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3428300 | 9.32888 | 75242.478 | 91.28 |
| ^1A2 | 2 | 0.5907253 | 16.07445 | 129649.216 | 2.25 |
| ^1A2 | 3 | 0.7149777 | 19.45553 | 156919.466 | 6.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3427062 | 9.32551 | 75215.319 | 97.95 |
| ^3A2 | 2 | 0.5824024 | 15.84797 | 127822.543 | 0.00 |
| ^3A2 | 3 | 0.6996509 | 19.03847 | 153555.617 | 0.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8666882456
2 ^1A1 -7.7703645215
3 ^1A1 -7.7464265147
1 ^3A1 -7.8791383480
2 ^3A1 -7.7899064514
3 ^3A1 -7.7474868969
1 ^1B1 -7.8294065387
2 ^1B1 -7.7415908325
3 ^1B1 -7.6658901981
1 ^3B1 -7.8468302014
2 ^3B1 -7.7495892398
3 ^3B1 -7.6832091060
1 ^1B2 -7.8294065387
2 ^1B2 -7.7415908325
3 ^1B2 -7.6658901981
1 ^3B2 -7.8468302014
2 ^3B2 -7.7495892398
3 ^3B2 -7.6832091060
1 ^1A2 -7.6696202057
2 ^1A2 -7.4217248683
3 ^1A2 -7.2974724635
1 ^3A2 -7.6697439508
2 ^3A2 -7.4300477995
3 ^3A2 -7.3127992888
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 618.953 108.335
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 20 seconds
Total wall time used in DALTON: 1 minute 48 seconds
Date and time (Linux) : Wed Oct 9 17:25:53 2019
Host name : nazare078.cluster
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