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BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-30.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 17:26:01 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 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 -0.37681195 Isotope 1
1 : 0.00000000 0.00000000 2.62318805 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 -0.3768119464
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.220946 0.000000 1.000000 0.000000
IC 2.220946 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 227551.20 MHz ( 7.590291 cm-1)
@ Nuclear repulsion energy : 1.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.49275221 3.79419743 12.65608032
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 0.27 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.483663 -0.580636 -0.169554 -0.070147
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 17:26:01 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.93916417739 7.14D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.963196
@ MULPOP Li 0.65; H -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98325828004 1.53D-01 -4.41D-02 2 0 0 0
Virial theorem: -V/T = 1.993591
@ MULPOP Li 0.46; H -0.46;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98663508434 2.31D-02 -3.38D-03 2 0 0 0
Virial theorem: -V/T = 1.999029
@ MULPOP Li 0.36; H -0.36;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98675076659 3.11D-03 -1.16D-04 2 0 0 0
Virial theorem: -V/T = 1.999451
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 5 -7.98675427998 5.36D-04 -3.51D-06 2 0 0 0
Virial theorem: -V/T = 1.999395
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98675442136 1.40D-04 -1.41D-07 2 0 0 0
Virial theorem: -V/T = 1.999386
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98675443309 3.20D-05 -1.17D-08 2 0 0 0
Virial theorem: -V/T = 1.999383
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98675443373 1.96D-06 -6.41D-10 2 0 0 0
Virial theorem: -V/T = 1.999382
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98675443373 2.57D-07 -1.50D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986754433728 2.57D-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 -2.44478320 -0.30178834 -0.00085042 0.07258291 0.10338076
0.19065724 0.22874267 0.29881914 0.38622173 0.41760932
0.57687779 0.72172722 0.77800061 0.82937165 0.91976246
1.07983173 1.34819947 1.63088714 2.63008642 3.69225064
3.88497160 4.63060285
2 B1 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283
0.75415133 0.75427461 0.94443487 1.33832658 3.75683335
4.38338320
3 B2 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283
0.75415133 0.75427461 0.94443487 1.33832658 3.75683335
4.38338320
4 A2 0.22874267 0.72172722 0.77800061 3.69225064
E(LUMO) : -0.00085042 au (symmetry 1)
- E(HOMO) : -0.30178834 au (symmetry 1)
------------------------------------------
gap : 0.30093792 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.175 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986754433728
@ Nuclear repulsion: 1.000000000000
@ Electronic energy: -8.986754433728
@ Final gradient norm: 0.000000257389
Date and time (Linux) : Wed Oct 9 17:26:01 2019
Host name : nazare079.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 0.9963 -0.0069 0.0252 0.0039 -0.0679 -0.0525 -0.0000
2 Li :s -0.0141 0.6644 -0.2262 -0.1468 -0.9989 -0.6331 -0.0000
3 Li :s -0.0039 -0.0947 0.3913 0.2401 -1.2196 -0.6020 0.0000
4 Li :s 0.0079 -0.2377 -1.0034 -0.4566 3.0492 0.9512 0.0000
5 Li :pz -0.0963 0.6300 0.3685 0.0989 0.4027 0.2377 0.0000
6 Li :pz 0.0467 -0.2445 -0.0766 1.1531 0.4148 -1.2958 0.0000
7 Li :pz 0.0376 -0.2251 0.3551 -1.4524 -0.3721 0.4166 -0.0000
8 Li :dxx 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 0.1192
9 Li :dyy 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 -0.1192
10 Li :dzz -0.0054 0.0113 -0.0178 -0.0417 0.1020 -0.0495 -0.0000
11 Li :dxx 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 -0.5805
12 Li :dyy 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 0.5805
13 Li :dzz 0.0004 -0.0043 0.0202 0.1317 -0.3595 0.3675 0.0000
14 Li :fxxz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 0.0236
15 Li :fyyz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 -0.0236
16 Li :fzzz 0.0002 -0.0001 0.0013 -0.0355 -0.0012 0.0446 0.0000
17 H :s -0.0037 0.7128 0.1170 0.1888 -0.0736 0.3143 0.0000
18 H :s 0.0231 -0.0731 -0.0056 0.0097 0.0513 -0.2359 0.0000
19 H :s 0.0063 0.0443 0.0435 -0.1709 -0.1709 0.3649 -0.0000
21 H :pz -0.0083 -0.0104 -0.0015 -0.0290 0.0444 -0.0429 0.0000
24 H :dzz -0.0003 0.0015 0.0001 0.0006 -0.0046 0.0159 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0081 0.1420 0.0738 0.0855 0.0000
2 Li :s 0.2077 -0.1746 -0.4334 -0.0549 0.0000
3 Li :s 2.2241 1.9512 -1.8230 1.1978 0.0000
4 Li :s 0.0059 -1.6307 -1.0768 -0.1347 -0.0000
5 Li :pz -1.4194 2.1116 -2.7950 -0.3378 0.0000
6 Li :pz 4.9083 -0.1664 0.4626 1.6235 0.0000
7 Li :pz -0.3512 -0.7410 0.8549 -0.0178 -0.0000
8 Li :dxx 0.0727 -0.1549 -0.1528 -0.3425 0.6178
9 Li :dyy 0.0727 -0.1549 -0.1528 -0.3425 -0.6178
10 Li :dzz -0.1248 -0.4118 -0.1406 0.4177 -0.0000
11 Li :dxx -0.3630 0.3963 0.6134 0.2543 -0.3989
12 Li :dyy -0.3630 0.3963 0.6134 0.2543 0.3989
13 Li :dzz 1.2821 1.4405 -0.4439 0.1358 0.0000
14 Li :fxxz -0.0895 0.1237 -0.1386 -0.0402 -0.2681
15 Li :fyyz -0.0895 0.1237 -0.1386 -0.0402 0.2681
16 Li :fzzz -0.0708 0.0975 -0.1666 -0.0206 -0.0000
17 H :s -0.4330 -0.3189 0.2581 -0.0009 -0.0000
18 H :s 0.5829 0.4911 -0.6674 1.2976 0.0000
19 H :s -4.3533 -3.0095 4.2764 -2.9355 -0.0000
20 H :pz 0.0004 0.0013 0.0309 -0.0254 -0.0000
21 H :pz 0.0008 -0.0829 -0.1009 0.2374 -0.0000
22 H :dxx -0.0184 -0.0182 0.0351 -0.0544 0.0026
23 H :dyy -0.0184 -0.0182 0.0351 -0.0544 -0.0026
24 H :dzz -0.0196 -0.0090 0.0257 -0.0637 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508
2 Li :px -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540
3 Li :px 0.9768 -1.2858 -0.2028 0.6305 0.0558 -0.0000 0.0378
4 Li :dxz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735
5 Li :dxz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327
6 Li :fxxx 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163
7 Li :fxyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163
8 Li :fxzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960
9 H :px 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068
10 H :px 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336
11 H :dxz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340
Orbital 8 9 10
1 Li :px -5.8754 -0.7161 -0.6457
2 Li :px 1.5939 0.4619 0.4139
3 Li :px 2.6773 0.2562 0.2247
4 Li :dxz 0.0192 -0.8194 -0.3197
5 Li :dxz 0.0110 -0.0377 0.1734
6 Li :fxxx 0.4312 0.0628 0.0226
7 Li :fxyy 0.4312 0.0628 0.0226
8 Li :fxzz 0.4451 -0.5979 -0.0905
9 H :px 0.0040 -0.1309 0.3778
10 H :px -0.0398 1.6861 -0.0077
11 H :dxz 0.0079 -0.0040 -0.9792
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508
2 Li :py -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540
3 Li :py 0.9768 -1.2858 -0.2028 0.6305 0.0558 0.0000 0.0378
4 Li :dyz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735
5 Li :dyz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327
6 Li :fxxy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163
7 Li :fyyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163
8 Li :fyzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960
9 H :py 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068
10 H :py 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336
11 H :dyz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340
Orbital 8 9 10
1 Li :py -5.8754 -0.7161 -0.6457
2 Li :py 1.5939 0.4619 0.4139
3 Li :py 2.6773 0.2562 0.2247
4 Li :dyz 0.0192 -0.8194 -0.3197
5 Li :dyz 0.0110 -0.0377 0.1734
6 Li :fxxy 0.4312 0.0628 0.0226
7 Li :fyyy 0.4312 0.0628 0.0226
8 Li :fyzz 0.4451 -0.5979 -0.0905
9 H :py 0.0040 -0.1309 0.3778
10 H :py -0.0398 1.6861 -0.0077
11 H :dyz 0.0079 -0.0040 -0.9792
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2384 -1.2357 -0.7718 -0.0850
2 Li :dxy 1.1611 0.7977 0.4417 0.0118
3 Li :fxyz -0.0472 0.5361 -0.8444 -0.1561
4 H :dxy 0.0012 -0.0053 0.0063 1.0162
Total CPU time used in SIRIUS : 0.23 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:26:01 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4448
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0143221447985056
Iter. 1: Coupled cluster CC2 energy : -8.0143187298121639
Iter. 2: Coupled cluster CC2 energy : -8.0144192677359527
Iter. 3: Coupled cluster CC2 energy : -8.0144250912221633
Iter. 4: Coupled cluster CC2 energy : -8.0144233590784886
Iter. 5: Coupled cluster CC2 energy : -8.0144240212195648
Iter. 6: Coupled cluster CC2 energy : -8.0144241036460642
Iter. 7: Coupled cluster CC2 energy : -8.0144240840477270
Iter. 8: Coupled cluster CC2 energy : -8.0144240850363815
CC2 energy converged to within 0.10D-07 is -8.014424085036
Final 2-norm of the CC vector function: 1.80119482D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9867544337
Total MP2 energy: -8.0143221448
Total CC2 energy: -8.0144240850
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1427179018 3.8835516606
2 0.2399775263 6.5301206691
3 0.2579967140 7.0204477091
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871706183195581
@@ 1 2 -7.774446558765185
@@ 1 3 -7.756427371054647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8373 %
Double Excitation Contribution : 4.1627 %
||T1||/||T2|| : 4.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.912938 |
| 1 1 | 2 1 | 2 | | 0.203932 |
| 1 1 | 3 1 | 3 | | 0.265248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091768 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110989 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078078 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.048197 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4454 %
Double Excitation Contribution : 3.5546 %
||T1||/||T2|| : 5.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.860214 |
| 1 1 | 3 1 | 3 | | -0.460767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056332 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.090713 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.073886 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052411 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.052126 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7624 %
Double Excitation Contribution : 4.2376 %
||T1||/||T2|| : 4.7538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.341381 |
| 1 1 | 2 1 | 2 | | 0.403687 |
| 1 1 | 3 1 | 3 | | 0.806920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041619 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.097882 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.046117 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081213 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.043014 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069362 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.049908 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041171
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1234805133 3.3600756885
2 0.2146508528 5.8409468264
3 0.2550082260 6.9391268156
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890943571784232
@@ 1 2 -7.799773232242144
@@ 1 3 -7.759415858990421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4869 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5131 %
||T1||/||T2|| : 13.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.865272 |
| 1 1 | 2 1 | 2 | | 0.360245 |
| 1 1 | 4 1 | 4 | | 0.236890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029330 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031239 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020640 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3201 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6799 %
||T1||/||T2|| : 12.0866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.282758 |
| 1 1 | 2 1 | 2 | | 0.772465 |
| 1 1 | 3 1 | 3 | | -0.477264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047633 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.020082 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.019785 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.018581 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.019103 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028976 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.017536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9923 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0077 %
||T1||/||T2|| : 9.9116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.390597 |
| 1 1 | 2 1 | 2 | | 0.289161 |
| 1 1 | 3 1 | 3 | | 0.784396 |
| 1 1 | 4 1 | 4 | | 0.325141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045365 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.028775 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029292 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042603 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033234 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.021092 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020077
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1784649885 4.8562793703
2 0.2633515777 7.1661609635
3 0.3420485245 9.3076138180
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835959096529828
@@ 2 2 -7.751072507321740
@@ 2 3 -7.672375560558927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2417 %
Double Excitation Contribution : 4.7583 %
||T1||/||T2|| : 4.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.840518 |
| 2 1 | 2 1 | 2 | | 0.470091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089006 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094451 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078762 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049051 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070654 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.052446 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045203 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5138 %
Double Excitation Contribution : 4.4862 %
||T1||/||T2|| : 4.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.489805 |
| 2 1 | 2 1 | 2 | | 0.822250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050111 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066858 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.079551 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.084535 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077459 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.045146 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1091 %
Double Excitation Contribution : 3.8909 %
||T1||/||T2|| : 4.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.067031 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085551 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.070733 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.067091 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.075237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039451
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1621578110 4.4125384988
2 0.2563753891 6.9763292149
3 0.3182327176 8.6595527465
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.852266273998113
@@ 2 2 -7.758048695932832
@@ 2 3 -7.696191367446401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3976 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6024 %
||T1||/||T2|| : 12.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.774747 |
| 2 1 | 2 1 | 2 | | 0.542414 |
| 2 1 | 3 1 | 3 | | 0.279358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028337 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034472 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026154 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.020397 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029539 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016196 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0005 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9995 %
||T1||/||T2|| : 9.9522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.613090 |
| 2 1 | 2 1 | 2 | | 0.723472 |
| 2 1 | 3 1 | 3 | | 0.225726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033127 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040084 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028155 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.022395 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027934 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030373 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.034975 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024813 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.026476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2473 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7527 %
||T1||/||T2|| : 11.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.347457 |
| 2 1 | 3 1 | 3 | | 0.917528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022139 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019927 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017866 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035739 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037061 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029142 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017351
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1784649885 4.8562793703
2 0.2633515777 7.1661609635
3 0.3420485245 9.3076138180
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835959096529826
@@ 3 2 -7.751072507321740
@@ 3 3 -7.672375560558929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2417 %
Double Excitation Contribution : 4.7583 %
||T1||/||T2|| : 4.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.840518 |
| 3 1 | 2 1 | 2 | | 0.470091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089006 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094451 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078762 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049051 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070654 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.052446 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045203 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5138 %
Double Excitation Contribution : 4.4862 %
||T1||/||T2|| : 4.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.489805 |
| 3 1 | 2 1 | 2 | | 0.822250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050111 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066858 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.079551 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.084535 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077459 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.045146 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1091 %
Double Excitation Contribution : 3.8909 %
||T1||/||T2|| : 4.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.067031 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085551 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.070733 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.067091 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.075237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039451
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1621578110 4.4125384988
2 0.2563753891 6.9763292149
3 0.3182327176 8.6595527465
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.852266273998112
@@ 3 2 -7.758048695932831
@@ 3 3 -7.696191367446401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3976 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6024 %
||T1||/||T2|| : 12.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.774747 |
| 3 1 | 2 1 | 2 | | 0.542414 |
| 3 1 | 3 1 | 3 | | 0.279358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028337 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034472 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026154 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.020397 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029539 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016196 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0005 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9995 %
||T1||/||T2|| : 9.9522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.613090 |
| 3 1 | 2 1 | 2 | | 0.723472 |
| 3 1 | 3 1 | 3 | | 0.225726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033127 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040084 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028155 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.022395 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027934 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030373 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.034975 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024813 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.026476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2473 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7527 %
||T1||/||T2|| : 11.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.347457 |
| 3 1 | 3 1 | 3 | | 0.917528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022139 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019927 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017866 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035739 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037061 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029142 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017351
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3369430177 9.1686859122
2 0.6725593522 18.3012709354
3 0.7584734002 20.6391111054
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.677481067309603
@@ 4 2 -7.341864732884451
@@ 4 3 -7.255950684854458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3661 %
Double Excitation Contribution : 4.6339 %
||T1||/||T2|| : 4.5365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.973615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.092192 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.098529 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.091384 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.052976 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.078088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0758 %
Double Excitation Contribution : 99.9242 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.027248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005505
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9912 %
Double Excitation Contribution : 93.0088 %
||T1||/||T2|| : 0.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.053947 |
| 4 1 | 2 1 | 2 | | 0.192432 |
| 4 1 | 3 1 | 3 | | 0.173120 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.679421 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.679417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.052882
Printed all double excitations greater than 0.192882
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3377160404 9.1897209296
2 0.6722901446 18.2939454241
3 0.7593897481 20.6640461994
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.676708044622337
@@ 4 2 -7.342133940481533
@@ 4 3 -7.255034336981872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1883 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8117 %
||T1||/||T2|| : 11.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.992191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.039175 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.044707 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037057 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.026547 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.039308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4037 %
Double Excitation Contribution (+/-): 0.0000 % / 95.5963 %
||T1||/||T2|| : 0.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.164583 |
| 4 1 | 3 1 | 3 | | -0.129961 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.691239 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.691245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.041970
Printed all double excitations greater than 0.195547
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0144240850363815
Iter. 1: Coupled cluster CCSD energy : -8.0198367804070099
Iter. 2: Coupled cluster CCSD energy : -8.0225385128423046
Iter. 3: Coupled cluster CCSD energy : -8.0226222375250096
Iter. 4: Coupled cluster CCSD energy : -8.0226718976449209
Iter. 5: Coupled cluster CCSD energy : -8.0226737115398006
Iter. 6: Coupled cluster CCSD energy : -8.0226735825701532
Iter. 7: Coupled cluster CCSD energy : -8.0226749403034994
Iter. 8: Coupled cluster CCSD energy : -8.0226755758496058
Iter. 9: Coupled cluster CCSD energy : -8.0226754625133765
Iter. 10: Coupled cluster CCSD energy : -8.0226754176051802
Iter. 11: Coupled cluster CCSD energy : -8.0226754107673148
CCSD energy converged to within 0.10D-07 is -8.022675410767
Final 2-norm of the CC vector function: 6.78009107D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0144240850
Total CCSD energy: -8.0226754108
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1339145962 3.6440015293
2 0.2320265664 6.3137640446
3 0.2520371684 6.8582802250
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888760814539407
@@ 1 2 -7.790648844390861
@@ 1 3 -7.770638242348982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5542 %
Double Excitation Contribution : 9.4458 %
||T1||/||T2|| : 3.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.882380 |
| 1 1 | 2 1 | 2 | | 0.210847 |
| 1 1 | 3 1 | 3 | | 0.261147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190320
Printed all double excitations greater than 0.061468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7380 %
Double Excitation Contribution : 8.2620 %
||T1||/||T2|| : 3.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.828637 |
| 1 1 | 3 1 | 3 | | -0.464767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191560
Printed all double excitations greater than 0.057487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6417 %
Double Excitation Contribution : 8.3583 %
||T1||/||T2|| : 3.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.350793 |
| 1 1 | 2 1 | 2 | | 0.403693 |
| 1 1 | 3 1 | 3 | | 0.776106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057821
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204709698 3.2781818441
2 0.2114519458 5.7539001383
3 0.2494585021 6.7881111457
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.902204441014734
@@ 1 2 -7.811223464996743
@@ 1 3 -7.773216908643126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6878 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
||T1||/||T2|| : 8.6723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.872426 |
| 1 1 | 2 1 | 2 | | 0.338268 |
| 1 1 | 3 1 | 3 | | 0.207770 |
| 1 1 | 4 1 | 4 | | 0.219184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
||T1||/||T2|| : 7.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.225741 |
| 1 1 | 2 1 | 2 | | 0.784895 |
| 1 1 | 3 1 | 3 | | -0.482235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8236 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1764 %
||T1||/||T2|| : 6.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.391954 |
| 1 1 | 2 1 | 2 | | 0.318777 |
| 1 1 | 3 1 | 3 | | 0.779187 |
| 1 1 | 4 1 | 4 | | 0.295604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029505
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699052231 4.6233563058
2 0.2565844161 6.9820171277
3 0.3330090062 9.0616360131
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.852770187640885
@@ 2 2 -7.766090994706262
@@ 2 3 -7.689666404566470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.806761 |
| 2 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.501580 |
| 2 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9187 %
Double Excitation Contribution : 9.0813 %
||T1||/||T2|| : 3.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.936307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060270
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564473231 4.2571482175
2 0.2509020581 6.8273923031
3 0.3120742755 8.4919730126
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.866228087665672
@@ 2 2 -7.771773352629165
@@ 2 3 -7.710601135269257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.773287 |
| 2 1 | 2 1 | 2 | | 0.541273 |
| 2 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604607 |
| 2 1 | 2 1 | 2 | | 0.727303 |
| 2 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
||T1||/||T2|| : 7.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.314561 |
| 2 1 | 3 1 | 3 | | 0.923219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699052231 4.6233563058
2 0.2565844161 6.9820171277
3 0.3330090062 9.0616360131
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.852770187640884
@@ 3 2 -7.766090994706266
@@ 3 3 -7.689666404566468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.806761 |
| 3 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.501580 |
| 3 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9187 %
Double Excitation Contribution : 9.0813 %
||T1||/||T2|| : 3.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.936307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060270
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564473231 4.2571482175
2 0.2509020581 6.8273923031
3 0.3120742755 8.4919730126
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.866228087665670
@@ 3 2 -7.771773352629168
@@ 3 3 -7.710601135269258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.773287 |
| 3 1 | 2 1 | 2 | | 0.541273 |
| 3 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604607 |
| 3 1 | 2 1 | 2 | | 0.727303 |
| 3 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
||T1||/||T2|| : 7.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.314561 |
| 3 1 | 3 1 | 3 | | 0.923219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3290616478 8.9542229280
2 0.5693009427 15.4914666828
3 0.6883872891 18.7319710076
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.693613762932303
@@ 4 2 -7.453374468070603
@@ 4 3 -7.334288121715828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6179 %
Double Excitation Contribution : 9.3821 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.948742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2691 %
Double Excitation Contribution : 98.7309 %
||T1||/||T2|| : 0.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.029665 |
| 4 1 | 3 1 | 3 | | -0.107863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9084
Printed all single excitations greater than 0.022531
Printed all double excitations greater than 0.198727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4721 %
Double Excitation Contribution : 96.5279 %
||T1||/||T2|| : 0.1897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.057477 |
| 4 1 | 3 1 | 3 | | -0.175605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8668
Printed all single excitations greater than 0.037267
Printed all double excitations greater than 0.196497
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3289466487 8.9510936419
2 0.5621282556 15.2962879372
3 0.6702195679 18.2376021666
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.693728762083786
@@ 4 2 -7.460547155212654
@@ 4 3 -7.352455842887835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7476 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
||T1||/||T2|| : 6.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5472 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4528 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.016886 |
| 4 1 | 2 1 | 2 | | -0.051084 |
| 4 1 | 3 1 | 3 | | -0.050758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.014795
Printed all double excitations greater than 0.199452
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0226754107673148
Iter. 1: Coupled cluster CC3 energy : -8.0226754183726943
CC3 energy converged to within 0.10D-07 is -8.022675418373
Final 2-norm of the CC vector function: 2.46966752D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0226754108
Total CC3 energy: -8.0226754184
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.252037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1339146115 3.6440019460
2 0.2320265659 6.3137640310
3 0.2520371725 6.8582803369
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888760806832263
@@ 1 2 -7.790648852496857
@@ 1 3 -7.770638245841222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5542 %
Double Excitation Contribution : 9.4458 %
||T1||/||T2|| : 3.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.882380 |
| 1 1 | 2 1 | 2 | | 0.210847 |
| 1 1 | 3 1 | 3 | | 0.261148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190320
Printed all double excitations greater than 0.061468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7380 %
Double Excitation Contribution : 8.2620 %
||T1||/||T2|| : 3.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.828636 |
| 1 1 | 3 1 | 3 | | -0.464767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191560
Printed all double excitations greater than 0.057487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6417 %
Double Excitation Contribution : 8.3583 %
||T1||/||T2|| : 3.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.350793 |
| 1 1 | 2 1 | 2 | | 0.403693 |
| 1 1 | 3 1 | 3 | | 0.776106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057821
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= 0.252037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133915 3.644002
2 0.232027 6.313764
3 0.252037 6.858280
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 -7.770638245841221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5542 %
Double Excitation Contribution : 9.4458 %
||T1||/||T2|| : 3.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.882380 |
| 1 1 | 2 1 | 2 | | 0.210847 |
| 1 1 | 3 1 | 3 | | 0.261148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190320
Printed all double excitations greater than 0.061468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7380 %
Double Excitation Contribution : 8.2620 %
||T1||/||T2|| : 3.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.828636 |
| 1 1 | 3 1 | 3 | | -0.464767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191560
Printed all double excitations greater than 0.057487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6417 %
Double Excitation Contribution : 8.3583 %
||T1||/||T2|| : 3.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.350793 |
| 1 1 | 2 1 | 2 | | 0.403693 |
| 1 1 | 3 1 | 3 | | 0.776106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057821
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= 0.232027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133915 3.644002
2 0.232027 6.313764
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 -7.790648852496857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5542 %
Double Excitation Contribution : 9.4458 %
||T1||/||T2|| : 3.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.882380 |
| 1 1 | 2 1 | 2 | | 0.210847 |
| 1 1 | 3 1 | 3 | | 0.261148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190320
Printed all double excitations greater than 0.061468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7380 %
Double Excitation Contribution : 8.2620 %
||T1||/||T2|| : 3.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.828636 |
| 1 1 | 3 1 | 3 | | -0.464767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191560
Printed all double excitations greater than 0.057487
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133915 3.644002
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.888760806832263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5542 %
Double Excitation Contribution : 9.4458 %
||T1||/||T2|| : 3.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.882380 |
| 1 1 | 2 1 | 2 | | 0.210847 |
| 1 1 | 3 1 | 3 | | 0.261148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190320
Printed all double excitations greater than 0.061468
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.249459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204709648 3.2781817087
2 0.2114519587 5.7539004897
3 0.2494585080 6.7881113051
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.902204453595474
@@ 1 2 -7.811223459688013
@@ 1 3 -7.773216910392447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6878 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
||T1||/||T2|| : 8.6723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.872426 |
| 1 1 | 2 1 | 2 | | 0.338268 |
| 1 1 | 3 1 | 3 | | 0.207770 |
| 1 1 | 4 1 | 4 | | 0.219184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
||T1||/||T2|| : 7.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.225741 |
| 1 1 | 2 1 | 2 | | 0.784895 |
| 1 1 | 3 1 | 3 | | -0.482235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8236 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1764 %
||T1||/||T2|| : 6.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.391954 |
| 1 1 | 2 1 | 2 | | 0.318777 |
| 1 1 | 3 1 | 3 | | 0.779187 |
| 1 1 | 4 1 | 4 | | 0.295604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029505
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= 0.249459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120471 3.278182
2 0.211452 5.753900
3 0.249459 6.788111
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 -7.773216910392446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6878 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
||T1||/||T2|| : 8.6723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.872426 |
| 1 1 | 2 1 | 2 | | 0.338268 |
| 1 1 | 3 1 | 3 | | 0.207770 |
| 1 1 | 4 1 | 4 | | 0.219184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
||T1||/||T2|| : 7.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.225741 |
| 1 1 | 2 1 | 2 | | 0.784895 |
| 1 1 | 3 1 | 3 | | -0.482235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8236 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1764 %
||T1||/||T2|| : 6.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.391954 |
| 1 1 | 2 1 | 2 | | 0.318777 |
| 1 1 | 3 1 | 3 | | 0.779187 |
| 1 1 | 4 1 | 4 | | 0.295604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029505
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= 0.211452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120471 3.278182
2 0.211452 5.753900
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.811223459688013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6878 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
||T1||/||T2|| : 8.6723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.872426 |
| 1 1 | 2 1 | 2 | | 0.338268 |
| 1 1 | 3 1 | 3 | | 0.207770 |
| 1 1 | 4 1 | 4 | | 0.219184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5891 %
||T1||/||T2|| : 7.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.225741 |
| 1 1 | 2 1 | 2 | | 0.784895 |
| 1 1 | 3 1 | 3 | | -0.482235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025212
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120471 3.278182
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.902204453595474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6878 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3122 %
||T1||/||T2|| : 8.6723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.872426 |
| 1 1 | 2 1 | 2 | | 0.338268 |
| 1 1 | 3 1 | 3 | | 0.207770 |
| 1 1 | 4 1 | 4 | | 0.219184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.333009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699052268 4.6233564063
2 0.2565844196 6.9820172231
3 0.3330090087 9.0616360824
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.852770191552212
@@ 2 2 -7.766090998805292
@@ 2 3 -7.689666409625339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.806761 |
| 2 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.501580 |
| 2 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9187 %
Double Excitation Contribution : 9.0813 %
||T1||/||T2|| : 3.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.936307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060270
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= 0.333009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169905 4.623356
2 0.256584 6.982017
3 0.333009 9.061636
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 -7.689666409625339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.806761 |
| 2 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.501580 |
| 2 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9187 %
Double Excitation Contribution : 9.0813 %
||T1||/||T2|| : 3.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.936307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060270
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= 0.256584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169905 4.623356
2 0.256584 6.982017
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.766090998805292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.806761 |
| 2 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.501580 |
| 2 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169905 4.623356
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.852770191552212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.806761 |
| 2 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.312074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564473293 4.2571483857
2 0.2509020640 6.8273924636
3 0.3120742836 8.4919732344
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.866228089089431
@@ 2 2 -7.771773354334700
@@ 2 3 -7.710601134724154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.773287 |
| 2 1 | 2 1 | 2 | | 0.541273 |
| 2 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604607 |
| 2 1 | 2 1 | 2 | | 0.727303 |
| 2 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
||T1||/||T2|| : 7.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.314561 |
| 2 1 | 3 1 | 3 | | 0.923219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
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= 0.312074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156447 4.257148
2 0.250902 6.827392
3 0.312074 8.491973
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 -7.710601134724154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.773287 |
| 2 1 | 2 1 | 2 | | 0.541273 |
| 2 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604607 |
| 2 1 | 2 1 | 2 | | 0.727303 |
| 2 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
||T1||/||T2|| : 7.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.314561 |
| 2 1 | 3 1 | 3 | | 0.923219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
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= 0.250902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156447 4.257148
2 0.250902 6.827392
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.771773354334700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.773287 |
| 2 1 | 2 1 | 2 | | 0.541273 |
| 2 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.604607 |
| 2 1 | 2 1 | 2 | | 0.727303 |
| 2 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156447 4.257148
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.866228089089431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.773287 |
| 2 1 | 2 1 | 2 | | 0.541273 |
| 2 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.333009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699052268 4.6233564063
2 0.2565844196 6.9820172231
3 0.3330090087 9.0616360824
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.852770191552212
@@ 3 2 -7.766090998805292
@@ 3 3 -7.689666409625338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.806761 |
| 3 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.501580 |
| 3 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9187 %
Double Excitation Contribution : 9.0813 %
||T1||/||T2|| : 3.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.936307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060270
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= 0.333009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169905 4.623356
2 0.256584 6.982017
3 0.333009 9.061636
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 -7.689666409625338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.806761 |
| 3 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.501580 |
| 3 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9187 %
Double Excitation Contribution : 9.0813 %
||T1||/||T2|| : 3.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.936307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190703
Printed all double excitations greater than 0.060270
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= 0.256584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169905 4.623356
2 0.256584 6.982017
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.766090998805292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.806761 |
| 3 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.501580 |
| 3 1 | 2 1 | 2 | | 0.786713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059988
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169905 4.623356
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.852770191552212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2039 %
Double Excitation Contribution : 9.7961 %
||T1||/||T2|| : 3.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.806761 |
| 3 1 | 2 1 | 2 | | 0.472440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062597
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.312074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564473293 4.2571483857
2 0.2509020640 6.8273924636
3 0.3120742836 8.4919732344
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.866228089089431
@@ 3 2 -7.771773354334701
@@ 3 3 -7.710601134724154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.773287 |
| 3 1 | 2 1 | 2 | | 0.541273 |
| 3 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604607 |
| 3 1 | 2 1 | 2 | | 0.727303 |
| 3 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
||T1||/||T2|| : 7.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.314561 |
| 3 1 | 3 1 | 3 | | 0.923219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
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= 0.312074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156447 4.257148
2 0.250902 6.827392
3 0.312074 8.491973
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 -7.710601134724154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.773287 |
| 3 1 | 2 1 | 2 | | 0.541273 |
| 3 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604607 |
| 3 1 | 2 1 | 2 | | 0.727303 |
| 3 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9685 %
||T1||/||T2|| : 7.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.314561 |
| 3 1 | 3 1 | 3 | | 0.923219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
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= 0.250902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156447 4.257148
2 0.250902 6.827392
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.771773354334701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.773287 |
| 3 1 | 2 1 | 2 | | 0.541273 |
| 3 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8445 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1555 %
||T1||/||T2|| : 6.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.604607 |
| 3 1 | 2 1 | 2 | | 0.727303 |
| 3 1 | 3 1 | 3 | | 0.207832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029363
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156447 4.257148
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.866228089089431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8001 %
||T1||/||T2|| : 7.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.773287 |
| 3 1 | 2 1 | 2 | | 0.541273 |
| 3 1 | 3 1 | 3 | | 0.265806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.688387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3290616513 8.9542230211
2 0.5693009502 15.4914668883
3 0.6883872965 18.7319712091
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.693613767117244
@@ 4 2 -7.453374468123636
@@ 4 3 -7.334288121917461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6179 %
Double Excitation Contribution : 9.3821 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.948742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2691 %
Double Excitation Contribution : 98.7309 %
||T1||/||T2|| : 0.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.029665 |
| 4 1 | 3 1 | 3 | | -0.107863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9084
Printed all single excitations greater than 0.022531
Printed all double excitations greater than 0.198727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4721 %
Double Excitation Contribution : 96.5279 %
||T1||/||T2|| : 0.1897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.057477 |
| 4 1 | 3 1 | 3 | | -0.175605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8668
Printed all single excitations greater than 0.037267
Printed all double excitations greater than 0.196497
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= 0.688387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329062 8.954223
2 0.569301 15.491467
3 0.688387 18.731971
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.334288121917460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6179 %
Double Excitation Contribution : 9.3821 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.948742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2691 %
Double Excitation Contribution : 98.7309 %
||T1||/||T2|| : 0.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.029665 |
| 4 1 | 3 1 | 3 | | -0.107863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9084
Printed all single excitations greater than 0.022531
Printed all double excitations greater than 0.198727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4721 %
Double Excitation Contribution : 96.5279 %
||T1||/||T2|| : 0.1897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.057477 |
| 4 1 | 3 1 | 3 | | -0.175605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8668
Printed all single excitations greater than 0.037267
Printed all double excitations greater than 0.196497
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= 0.569301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329062 8.954223
2 0.569301 15.491467
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.453374468123636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6179 %
Double Excitation Contribution : 9.3821 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.948742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2691 %
Double Excitation Contribution : 98.7309 %
||T1||/||T2|| : 0.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.029665 |
| 4 1 | 3 1 | 3 | | -0.107863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9084
Printed all single excitations greater than 0.022531
Printed all double excitations greater than 0.198727
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329062 8.954223
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.693613767117244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6179 %
Double Excitation Contribution : 9.3821 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.948742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.670220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3289466556 8.9510938306
2 0.5621282632 15.2962881441
3 0.6702195755 18.2376023741
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.693728762756352
@@ 4 2 -7.460547155212618
@@ 4 3 -7.352455842867565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7476 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
||T1||/||T2|| : 6.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5472 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4528 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.016886 |
| 4 1 | 2 1 | 2 | | -0.051084 |
| 4 1 | 3 1 | 3 | | -0.050758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.014795
Printed all double excitations greater than 0.199452
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= 0.670220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328947 8.951094
2 0.562128 15.296288
3 0.670220 18.237602
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.352455842867565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7476 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
||T1||/||T2|| : 6.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5472 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4528 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.016886 |
| 4 1 | 2 1 | 2 | | -0.051084 |
| 4 1 | 3 1 | 3 | | -0.050758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.014795
Printed all double excitations greater than 0.199452
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= 0.562128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328947 8.951094
2 0.562128 15.296288
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.460547155212617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7476 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
||T1||/||T2|| : 6.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.404273 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
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= 0.328947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328947 8.951094
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.693728762756353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7476 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2524 %
||T1||/||T2|| : 6.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030016
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9867544337
Total MP2 energy: -8.0143221448
Total CC2 energy: -8.0144240850
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1427179 | 3.88355 | 31322.959 | 95.84 |
| ^1A1 | 2 | 0.2399775 | 6.53012 | 52668.979 | 96.45 |
| ^1A1 | 3 | 0.2579967 | 7.02045 | 56623.733 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1234805 | 3.36008 | 27100.840 | 99.49 |
| ^3A1 | 2 | 0.2146509 | 5.84095 | 47110.416 | 99.32 |
| ^3A1 | 3 | 0.2550082 | 6.93913 | 55967.836 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1784650 | 4.85628 | 39168.537 | 95.24 |
| ^1B1 | 2 | 0.2633516 | 7.16616 | 57798.990 | 95.51 |
| ^1B1 | 3 | 0.3420485 | 9.30761 | 75070.973 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1621578 | 4.41254 | 35589.525 | 99.40 |
| ^3B1 | 2 | 0.2563754 | 6.97633 | 56267.893 | 99.00 |
| ^3B1 | 3 | 0.3182327 | 8.65955 | 69844.008 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1784650 | 4.85628 | 39168.537 | 95.24 |
| ^1B2 | 2 | 0.2633516 | 7.16616 | 57798.990 | 95.51 |
| ^1B2 | 3 | 0.3420485 | 9.30761 | 75070.973 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1621578 | 4.41254 | 35589.525 | 99.40 |
| ^3B2 | 2 | 0.2563754 | 6.97633 | 56267.893 | 99.00 |
| ^3B2 | 3 | 0.3182327 | 8.65955 | 69844.008 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3369430 | 9.16869 | 73950.444 | 95.37 |
| ^1A2 | 2 | 0.6725594 | 18.30127 | 147609.715 | 0.08 |
| ^1A2 | 3 | 0.7584734 | 20.63911 | 166465.668 | 6.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3377160 | 9.18972 | 74120.103 | 99.19 |
| ^3A2 | 2 | 0.6722901 | 18.29395 | 147550.630 | 0.00 |
| ^3A2 | 3 | 0.7593897 | 20.66405 | 166666.783 | 4.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8717061832
2 ^1A1 -7.7744465588
3 ^1A1 -7.7564273711
1 ^3A1 -7.8909435718
2 ^3A1 -7.7997732322
3 ^3A1 -7.7594158590
1 ^1B1 -7.8359590965
2 ^1B1 -7.7510725073
3 ^1B1 -7.6723755606
1 ^3B1 -7.8522662740
2 ^3B1 -7.7580486959
3 ^3B1 -7.6961913674
1 ^1B2 -7.8359590965
2 ^1B2 -7.7510725073
3 ^1B2 -7.6723755606
1 ^3B2 -7.8522662740
2 ^3B2 -7.7580486959
3 ^3B2 -7.6961913674
1 ^1A2 -7.6774810673
2 ^1A2 -7.3418647329
3 ^1A2 -7.2559506849
1 ^3A2 -7.6767080446
2 ^3A2 -7.3421339405
3 ^3A2 -7.2550343370
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0144240850
Total CCSD energy: -8.0226754108
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1339146 | 3.64400 | 29390.856 | 90.55 |
| ^1A1 | 2 | 0.2320266 | 6.31376 | 50923.945 | 91.74 |
| ^1A1 | 3 | 0.2520372 | 6.85828 | 55315.764 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1204710 | 3.27818 | 26440.321 | 98.69 |
| ^3A1 | 2 | 0.2114519 | 5.75390 | 46408.337 | 98.41 |
| ^3A1 | 3 | 0.2494585 | 6.78811 | 54749.812 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1699052 | 4.62336 | 37289.886 | 90.20 |
| ^1B1 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
| ^1B1 | 3 | 0.3330090 | 9.06164 | 73087.028 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1564473 | 4.25715 | 34336.218 | 98.20 |
| ^3B1 | 2 | 0.2509021 | 6.82739 | 55066.636 | 97.84 |
| ^3B1 | 3 | 0.3120743 | 8.49197 | 68492.386 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1699052 | 4.62336 | 37289.886 | 90.20 |
| ^1B2 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
| ^1B2 | 3 | 0.3330090 | 9.06164 | 73087.028 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1564473 | 4.25715 | 34336.218 | 98.20 |
| ^3B2 | 2 | 0.2509021 | 6.82739 | 55066.636 | 97.84 |
| ^3B2 | 3 | 0.3120743 | 8.49197 | 68492.386 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3290616 | 8.95422 | 72220.683 | 90.62 |
| ^1A2 | 2 | 0.5693009 | 15.49147 | 124947.113 | 1.27 |
| ^1A2 | 3 | 0.6883873 | 18.73197 | 151083.545 | 3.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3289466 | 8.95109 | 72195.444 | 97.75 |
| ^3A2 | 2 | 0.5621283 | 15.29629 | 123372.891 | 0.00 |
| ^3A2 | 3 | 0.6702196 | 18.23760 | 147096.191 | 0.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8887608145
2 ^1A1 -7.7906488444
3 ^1A1 -7.7706382423
1 ^3A1 -7.9022044410
2 ^3A1 -7.8112234650
3 ^3A1 -7.7732169086
1 ^1B1 -7.8527701876
2 ^1B1 -7.7660909947
3 ^1B1 -7.6896664046
1 ^3B1 -7.8662280877
2 ^3B1 -7.7717733526
3 ^3B1 -7.7106011353
1 ^1B2 -7.8527701876
2 ^1B2 -7.7660909947
3 ^1B2 -7.6896664046
1 ^3B2 -7.8662280877
2 ^3B2 -7.7717733526
3 ^3B2 -7.7106011353
1 ^1A2 -7.6936137629
2 ^1A2 -7.4533744681
3 ^1A2 -7.3342881217
1 ^3A2 -7.6937287621
2 ^3A2 -7.4605471552
3 ^3A2 -7.3524558429
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0226754108
Total CC3 energy: -8.0226754184
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1339146 | 3.64400 | 29390.860 | 90.55 |
| ^1A1 | 2 | 0.2320266 | 6.31376 | 50923.945 | 91.74 |
| ^1A1 | 3 | 0.2520372 | 6.85828 | 55315.765 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1204710 | 3.27818 | 26440.320 | 98.69 |
| ^3A1 | 2 | 0.2114520 | 5.75390 | 46408.340 | 98.41 |
| ^3A1 | 3 | 0.2494585 | 6.78811 | 54749.814 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1699052 | 4.62336 | 37289.887 | 90.20 |
| ^1B1 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
| ^1B1 | 3 | 0.3330090 | 9.06164 | 73087.029 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1564473 | 4.25715 | 34336.220 | 98.20 |
| ^3B1 | 2 | 0.2509021 | 6.82739 | 55066.638 | 97.84 |
| ^3B1 | 3 | 0.3120743 | 8.49197 | 68492.388 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1699052 | 4.62336 | 37289.887 | 90.20 |
| ^1B2 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 |
| ^1B2 | 3 | 0.3330090 | 9.06164 | 73087.029 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1564473 | 4.25715 | 34336.220 | 98.20 |
| ^3B2 | 2 | 0.2509021 | 6.82739 | 55066.638 | 97.84 |
| ^3B2 | 3 | 0.3120743 | 8.49197 | 68492.388 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3290617 | 8.95422 | 72220.684 | 90.62 |
| ^1A2 | 2 | 0.5693010 | 15.49147 | 124947.115 | 1.27 |
| ^1A2 | 3 | 0.6883873 | 18.73197 | 151083.547 | 3.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3289467 | 8.95109 | 72195.445 | 97.75 |
| ^3A2 | 2 | 0.5621283 | 15.29629 | 123372.892 | 0.00 |
| ^3A2 | 3 | 0.6702196 | 18.23760 | 147096.193 | 0.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8887608068
2 ^1A1 -7.7906488525
3 ^1A1 -7.7706382458
1 ^3A1 -7.9022044536
2 ^3A1 -7.8112234597
3 ^3A1 -7.7732169104
1 ^1B1 -7.8527701916
2 ^1B1 -7.7660909988
3 ^1B1 -7.6896664096
1 ^3B1 -7.8662280891
2 ^3B1 -7.7717733543
3 ^3B1 -7.7106011347
1 ^1B2 -7.8527701916
2 ^1B2 -7.7660909988
3 ^1B2 -7.6896664096
1 ^3B2 -7.8662280891
2 ^3B2 -7.7717733543
3 ^3B2 -7.7106011347
1 ^1A2 -7.6936137671
2 ^1A2 -7.4533744681
3 ^1A2 -7.3342881219
1 ^3A2 -7.6937287628
2 ^3A2 -7.4605471552
3 ^3A2 -7.3524558429
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 286.356 44.899
Date and time (Linux) : Wed Oct 9 17:26:46 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 47 seconds
Total wall time used in DALTON: 45.01 seconds
Date and time (Linux) : Wed Oct 9 17:26:46 2019
Host name : nazare079.cluster
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