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BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-29.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 17:25:59 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 -0.36425155 Isotope 1
1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.075351 0.000000 1.000000 0.000000
IC 2.075351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 243514.95 MHz ( 8.122785 cm-1)
@ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.10 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
-2.484879 -0.581161 -0.168838 -0.069122
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.94100347910 7.06D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.961822
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98282755035 1.51D-01 -4.18D-02 2 0 0 0
Virial theorem: -V/T = 1.991132
@ MULPOP Li 0.45; H -0.45;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98599924330 2.28D-02 -3.17D-03 2 0 0 0
Virial theorem: -V/T = 1.996242
@ MULPOP Li 0.36; H -0.36;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98610876987 2.95D-03 -1.10D-04 2 0 0 0
Virial theorem: -V/T = 1.996631
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 5 -7.98611167790 4.05D-04 -2.91D-06 2 0 0 0
Virial theorem: -V/T = 1.996580
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 6 -7.98611173699 6.66D-05 -5.91D-08 2 0 0 0
Virial theorem: -V/T = 1.996575
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 7 -7.98611173918 2.22D-05 -2.20D-09 2 0 0 0
Virial theorem: -V/T = 1.996573
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 8 -7.98611173950 2.19D-06 -3.22D-10 2 0 0 0
Virial theorem: -V/T = 1.996573
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 9 -7.98611173951 2.90D-07 -2.52D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986111739507 2.90D-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 -2.44019383 -0.30462971 0.00010517 0.07212454 0.10395703
0.19292076 0.22958259 0.29468415 0.38752510 0.42380815
0.58418884 0.72349258 0.77935629 0.83426337 0.92305005
1.10130027 1.34334100 1.65588868 2.68784552 3.70099839
3.91414670 4.63711214
2 B1 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
4.40685239
3 B2 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183
0.75400926 0.75582241 0.94681074 1.36025510 3.75568347
4.40685239
4 A2 0.22958259 0.72349258 0.77935629 3.70099839
E(LUMO) : 0.00010517 au (symmetry 1)
- E(HOMO) : -0.30462971 au (symmetry 1)
------------------------------------------
gap : 0.30473487 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.194 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986111739507
@ Nuclear repulsion: 1.034482758621
@ Electronic energy: -9.020594498128
@ Final gradient norm: 0.000000289986
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9955 -0.0075 0.0255 -0.0053 0.0652 -0.0584 -0.0000
2 Li :s -0.0173 0.6893 -0.2136 0.1188 0.9842 -0.6508 -0.0000
3 Li :s -0.0055 -0.1035 0.3922 -0.3209 1.2072 -0.5868 0.0000
4 Li :s 0.0093 -0.2545 -1.0211 0.5374 -3.0214 0.9681 0.0000
5 Li :pz -0.1042 0.6616 0.3666 -0.1042 -0.4297 0.2480 0.0000
6 Li :pz 0.0508 -0.2617 -0.0834 -1.1814 -0.4278 -1.2583 -0.0000
7 Li :pz 0.0406 -0.2388 0.3622 1.4534 0.4173 0.4044 -0.0000
8 Li :dxx 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 0.1198
9 Li :dyy 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 -0.1198
10 Li :dzz -0.0058 0.0117 -0.0183 0.0447 -0.1041 -0.0533 0.0000
11 Li :dxx 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 -0.5809
12 Li :dyy 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 0.5809
13 Li :dzz 0.0008 -0.0054 0.0198 -0.1553 0.3648 0.3913 0.0000
14 Li :fxxz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 0.0235
15 Li :fyyz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 -0.0235
16 Li :fzzz 0.0001 -0.0003 0.0011 0.0333 0.0020 0.0456 0.0000
17 H :s -0.0034 0.7211 0.1162 -0.1762 0.0595 0.3083 0.0000
18 H :s 0.0260 -0.0784 -0.0054 -0.0350 -0.0263 -0.2157 -0.0000
19 H :s 0.0068 0.0363 0.0483 0.2608 0.1559 0.3019 -0.0000
21 H :pz -0.0088 -0.0104 -0.0019 0.0274 -0.0471 -0.0511 0.0000
24 H :dzz -0.0004 0.0017 0.0000 0.0006 0.0037 0.0160 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0070 0.1412 -0.0586 0.1006 0.0000
2 Li :s 0.1781 -0.2709 0.4021 0.0373 0.0000
3 Li :s 2.5252 1.8495 2.4444 1.2996 -0.0000
4 Li :s -0.0830 -1.7352 0.8592 -0.2197 -0.0000
5 Li :pz -1.3254 1.7829 3.1037 -0.1903 -0.0000
6 Li :pz 4.9339 -0.1392 -0.2766 1.5752 0.0000
7 Li :pz -0.4138 -0.6364 -1.0226 -0.0955 0.0000
8 Li :dxx 0.0691 -0.1626 0.1342 -0.3627 -0.6156
9 Li :dyy 0.0691 -0.1626 0.1342 -0.3627 0.6156
10 Li :dzz -0.1332 -0.4339 0.0895 0.4227 -0.0000
11 Li :dxx -0.3483 0.4674 -0.5803 0.2575 0.3972
12 Li :dyy -0.3483 0.4674 -0.5803 0.2575 -0.3972
13 Li :dzz 1.3161 1.3738 0.6613 0.1195 -0.0000
14 Li :fxxz -0.0791 0.1197 0.1624 -0.0383 0.2704
15 Li :fyyz -0.0791 0.1197 0.1624 -0.0383 -0.2704
16 Li :fzzz -0.0593 0.0843 0.1816 -0.0308 -0.0000
17 H :s -0.4618 -0.3059 -0.2935 0.0058 -0.0000
18 H :s 0.6324 0.4853 0.7460 1.2455 0.0000
19 H :s -4.6074 -2.6077 -5.0959 -2.9546 0.0000
20 H :pz 0.0014 0.0056 -0.0317 -0.0252 0.0000
21 H :pz -0.0008 -0.1071 0.0825 0.2416 -0.0000
22 H :dxx -0.0201 -0.0156 -0.0377 -0.0530 -0.0029
23 H :dyy -0.0201 -0.0156 -0.0377 -0.0530 0.0029
24 H :dzz -0.0213 -0.0082 -0.0261 -0.0619 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
2 Li :px -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
3 Li :px 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
4 Li :dxz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 0.0000
5 Li :dxz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
6 Li :fxxx 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
7 Li :fxyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
8 Li :fxzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
9 H :px 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
10 H :px 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
11 H :dxz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
Orbital 8 9 10
1 Li :px -5.8654 -1.0021 -0.7722
2 Li :px 1.5898 0.6253 0.4658
3 Li :px 2.6728 0.3629 0.2771
4 Li :dxz 0.0313 -0.8973 -0.3304
5 Li :dxz 0.0095 -0.0103 0.1820
6 Li :fxxx 0.4304 0.0669 0.0271
7 Li :fxyy 0.4304 0.0669 0.0271
8 Li :fxzz 0.4505 -0.6068 -0.0791
9 H :px 0.0052 -0.1334 0.3833
10 H :px -0.0576 1.7564 -0.0040
11 H :dxz 0.0074 -0.0052 -0.9784
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000
2 Li :py -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000
3 Li :py 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000
4 Li :dyz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 -0.0000
5 Li :dyz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000
6 Li :fxxy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124
7 Li :fyyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041
8 Li :fyzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000
9 H :py 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000
10 H :py 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000
11 H :dyz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000
Orbital 8 9 10
1 Li :py -5.8654 -1.0021 -0.7722
2 Li :py 1.5898 0.6253 0.4658
3 Li :py 2.6728 0.3629 0.2771
4 Li :dyz 0.0313 -0.8973 -0.3304
5 Li :dyz 0.0095 -0.0103 0.1820
6 Li :fxxy 0.4304 0.0669 0.0271
7 Li :fyyy 0.4304 0.0669 0.0271
8 Li :fyzz 0.4505 -0.6068 -0.0791
9 H :py 0.0052 -0.1334 0.3833
10 H :py -0.0576 1.7564 -0.0040
11 H :dyz 0.0074 -0.0052 -0.9784
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2396 -1.2312 -0.7786 -0.0968
2 Li :dxy 1.1619 0.7943 0.4457 0.0179
3 Li :fxyz -0.0471 0.5408 -0.8418 -0.1644
4 H :dxy 0.0015 -0.0058 0.0083 1.0185
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:59 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4402
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 : -8.0137578207204481
Iter. 1: Coupled cluster CC2 energy : -8.0137546124090022
Iter. 2: Coupled cluster CC2 energy : -8.0138479084934353
Iter. 3: Coupled cluster CC2 energy : -8.0138530047596355
Iter. 4: Coupled cluster CC2 energy : -8.0138513980916013
Iter. 5: Coupled cluster CC2 energy : -8.0138520026190463
Iter. 6: Coupled cluster CC2 energy : -8.0138520765726309
Iter. 7: Coupled cluster CC2 energy : -8.0138520596719278
Iter. 8: Coupled cluster CC2 energy : -8.0138520607519883
CC2 energy converged to within 0.10D-07 is -8.013852060752
Final 2-norm of the CC vector function: 1.73009227D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9861117395
Total MP2 energy: -8.0137578207
Total CC2 energy: -8.0138520608
+--------------------------------------------+
! 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 0.1452810880 3.9532995030
2 0.2417412060 6.5781128357
3 0.2606089179 7.0915293924
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.868570972788491
@@ 1 2 -7.772110854756384
@@ 1 3 -7.753243142893486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9238 %
Double Excitation Contribution : 4.0762 %
||T1||/||T2|| : 4.8510
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 | | 0.910587 |
| 1 1 | 2 1 | 2 | | -0.202813 |
| 1 1 | 3 1 | 3 | | -0.274374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089164 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.108782 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077494 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.050647 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4543 %
Double Excitation Contribution : 3.5457 %
||T1||/||T2|| : 5.2156
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 | | 0.868435 |
| 1 1 | 3 1 | 3 | | -0.444043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056053 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.091414 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070229 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053167 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056720 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8087 %
Double Excitation Contribution : 4.1913 %
||T1||/||T2|| : 4.7811
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 | | 0.348121 |
| 1 1 | 2 1 | 2 | | 0.386301 |
| 1 1 | 3 1 | 3 | | 0.812333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.041736 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.095302 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.043629 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081914 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.041157 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069417 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.052731 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040945
--------------------------
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 0.1263394842 3.4378722464
2 0.2166885937 5.8963965783
3 0.2581048921 7.0233913853
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.887512576518135
@@ 1 2 -7.797163467006038
@@ 1 3 -7.755747168657440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4895 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5105 %
||T1||/||T2|| : 13.9599
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 | | 0.863599 |
| 1 1 | 2 1 | 2 | | -0.359508 |
| 1 1 | 3 1 | 3 | | -0.200904 |
| 1 1 | 4 1 | 4 | | 0.232958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029038 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030953 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021758 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6755 %
||T1||/||T2|| : 12.1259
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 | | 0.281304 |
| 1 1 | 2 1 | 2 | | 0.779071 |
| 1 1 | 3 1 | 3 | | -0.464802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047097 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.018967 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019182 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019280 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.020490 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028608 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.016738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9865 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0135 %
||T1||/||T2|| : 9.8825
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 | | 0.393905 |
| 1 1 | 2 1 | 2 | | 0.290202 |
| 1 1 | 3 1 | 3 | | 0.797859 |
| 1 1 | 4 1 | 4 | | -0.291088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044938 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029388 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027985 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042752 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033302 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.022698 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020135
*******************************************************************************
--------------------------
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 0.1809833676 4.9248079521
2 0.2659610830 7.2371692139
3 0.3444867349 9.3739608992
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.832868693124064
@@ 2 2 -7.747890977772287
@@ 2 3 -7.669365325829534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3219 %
Double Excitation Contribution : 4.6781 %
||T1||/||T2|| : 4.5140
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 | | 0.837902 |
| 2 1 | 2 1 | 2 | | 0.475274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086810 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093267 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077785 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051869 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069045 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.051562 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044873 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5713 %
Double Excitation Contribution : 4.4287 %
||T1||/||T2|| : 4.6454
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 | | -0.494801 |
| 2 1 | 2 1 | 2 | | 0.819139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050059 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067520 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.077300 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082803 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076352 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.047502 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1482 %
Double Excitation Contribution : 3.8518 %
||T1||/||T2|| : 4.9962
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 | | 0.966628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.065641 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085224 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.069712 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.070322 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.040038 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.073541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039252
*******************************************************************************
--------------------------
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 0.1639889415 4.4623660924
2 0.2585240011 7.0347959218
3 0.3211314477 8.7384312039
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.849863119286182
@@ 2 2 -7.755328059637741
@@ 2 3 -7.692720613100805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4109 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5891 %
||T1||/||T2|| : 12.9909
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 | | 0.767723 |
| 2 1 | 2 1 | 2 | | 0.550354 |
| 2 1 | 3 1 | 3 | | 0.280052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027430 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033794 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025681 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.021359 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028605 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016151 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0083 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9917 %
||T1||/||T2|| : 9.9919
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 | | -0.622328 |
| 2 1 | 2 1 | 2 | | 0.714349 |
| 2 1 | 3 1 | 3 | | 0.225835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032929 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040242 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028507 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.024190 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027739 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029356 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034279 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024222 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.025437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2545 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7455 %
||T1||/||T2|| : 11.5387
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 | | -0.350372 |
| 2 1 | 3 1 | 3 | | 0.916965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022028 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019777 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017615 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035081 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036758 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029078 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.018335 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017268
*******************************************************************************
--------------------------
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 0.1809833676 4.9248079521
2 0.2659610830 7.2371692139
3 0.3444867349 9.3739608992
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.832868693124065
@@ 3 2 -7.747890977772289
@@ 3 3 -7.669365325829535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3219 %
Double Excitation Contribution : 4.6781 %
||T1||/||T2|| : 4.5140
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 | | 0.837902 |
| 3 1 | 2 1 | 2 | | 0.475274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086810 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093267 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077785 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.051869 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.069045 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.051562 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044873 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5713 %
Double Excitation Contribution : 4.4287 %
||T1||/||T2|| : 4.6454
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 | | -0.494801 |
| 3 1 | 2 1 | 2 | | 0.819139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050059 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067520 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.077300 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082803 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076352 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.047502 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1482 %
Double Excitation Contribution : 3.8518 %
||T1||/||T2|| : 4.9962
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 | | 0.966628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.065641 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085224 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.069712 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.070322 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.040038 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.073541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039252
*******************************************************************************
--------------------------
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 0.1639889415 4.4623660924
2 0.2585240011 7.0347959218
3 0.3211314477 8.7384312039
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.849863119286182
@@ 3 2 -7.755328059637743
@@ 3 3 -7.692720613100805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4109 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5891 %
||T1||/||T2|| : 12.9909
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 | | 0.767723 |
| 3 1 | 2 1 | 2 | | 0.550354 |
| 3 1 | 3 1 | 3 | | 0.280052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027430 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033794 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025681 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.021359 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028605 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016151 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0083 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9917 %
||T1||/||T2|| : 9.9919
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 | | -0.622328 |
| 3 1 | 2 1 | 2 | | 0.714349 |
| 3 1 | 3 1 | 3 | | 0.225835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032929 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040242 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028507 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.024190 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027739 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029356 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034279 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024222 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.025437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2545 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7455 %
||T1||/||T2|| : 11.5387
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 | | -0.350372 |
| 3 1 | 3 1 | 3 | | 0.916965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022028 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019777 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017615 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035081 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036758 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029078 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.018335 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017268
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3394186972 9.2360525769
2 0.6789602694 18.4754487540
3 0.7649448362 20.8152078359
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.674433363574594
@@ 4 2 -7.334891791350769
@@ 4 3 -7.248907224601290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4309 %
Double Excitation Contribution : 4.5691 %
||T1||/||T2|| : 4.5702
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 | | 0.973875 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.090169 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.097488 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.090432 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.056237 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.076590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0721 %
Double Excitation Contribution : 99.9279 %
||T1||/||T2|| : 0.0269
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 | | 0.026539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005371
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0101 %
Double Excitation Contribution : 89.9899 %
||T1||/||T2|| : 0.3335
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 | | 0.228906 |
| 4 1 | 3 1 | 3 | | 0.210799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.667245 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.667245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.063278
Printed all double excitations greater than 0.189726
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3401256673 9.2552902117
2 0.6787031451 18.4684520468
3 0.7662011627 20.8493942211
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.673726393482352
@@ 4 2 -7.335148915614591
@@ 4 3 -7.247650898024260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1991 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8009 %
||T1||/||T2|| : 11.1295
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 | | 0.992130 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.038269 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.044219 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.036643 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.027974 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.038513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4685 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 : 20.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6731 %
Double Excitation Contribution (+/-): 0.0000 % / 93.3269 %
||T1||/||T2|| : 0.2674
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 | | 0.196626 |
| 4 1 | 3 1 | 3 | | 0.167174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.682933 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.682912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.051665
Printed all double excitations greater than 0.193212
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 : -8.0138520607519883
Iter. 1: Coupled cluster CCSD energy : -8.0192569306751000
Iter. 2: Coupled cluster CCSD energy : -8.0219291390806191
Iter. 3: Coupled cluster CCSD energy : -8.0220071304802794
Iter. 4: Coupled cluster CCSD energy : -8.0220527177218077
Iter. 5: Coupled cluster CCSD energy : -8.0220536682688799
Iter. 6: Coupled cluster CCSD energy : -8.0220536520444750
Iter. 7: Coupled cluster CCSD energy : -8.0220550900104222
Iter. 8: Coupled cluster CCSD energy : -8.0220556540060066
Iter. 9: Coupled cluster CCSD energy : -8.0220555437465215
Iter. 10: Coupled cluster CCSD energy : -8.0220554990300137
Iter. 11: Coupled cluster CCSD energy : -8.0220554919698337
CCSD energy converged to within 0.10D-07 is -8.022055491970
Final 2-norm of the CC vector function: 6.61043778D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0138520608
Total CCSD energy: -8.0220554920
+--------------------------------------------+
! 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 0.1365591716 3.7159640850
2 0.2338281491 6.3627876056
3 0.2547212453 6.9313176719
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.885496320398086
@@ 1 2 -7.788227342820935
@@ 1 3 -7.767334246685712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7551 %
Double Excitation Contribution : 9.2449 %
||T1||/||T2|| : 3.1332
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 | | 0.880672 |
| 1 1 | 2 1 | 2 | | -0.209665 |
| 1 1 | 3 1 | 3 | | -0.270270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
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 | | 0.837431 |
| 1 1 | 3 1 | 3 | | -0.448634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7721 %
Double Excitation Contribution : 8.2279 %
||T1||/||T2|| : 3.3397
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 | | 0.357114 |
| 1 1 | 2 1 | 2 | | 0.386606 |
| 1 1 | 3 1 | 3 | | 0.782293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
--------------------------
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 0.1233363115 3.3561517597
2 0.2134518137 5.8083193117
3 0.2525063939 6.8710484995
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898719180454165
@@ 1 2 -7.808603678314677
@@ 1 3 -7.769549098082156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7049 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
||T1||/||T2|| : 8.7302
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 | | 0.870577 |
| 1 1 | 2 1 | 2 | | -0.337191 |
| 1 1 | 3 1 | 3 | | -0.218809 |
| 1 1 | 4 1 | 4 | | 0.216227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4307 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
||T1||/||T2|| : 7.9199
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 | | 0.225248 |
| 1 1 | 2 1 | 2 | | 0.791778 |
| 1 1 | 3 1 | 3 | | -0.469096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1577 %
||T1||/||T2|| : 6.7340
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 | | 0.396028 |
| 1 1 | 2 1 | 2 | | 0.316112 |
| 1 1 | 3 1 | 3 | | 0.790142 |
| 1 1 | 4 1 | 4 | | -0.266591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029378
*******************************************************************************
--------------------------
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 0.1725053231 4.6941086253
2 0.2592804688 7.0553804539
3 0.3354610183 9.1283586554
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.849550168865525
@@ 2 2 -7.762775023197829
@@ 2 3 -7.686594473706520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.804830 |
| 2 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 2 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0559 %
Double Excitation Contribution : 8.9441 %
||T1||/||T2|| : 3.1907
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 | | 0.937000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059813
*******************************************************************************
--------------------------
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 0.1584490329 4.3116175131
2 0.2531762800 6.8892770288
3 0.3149572171 8.5704218456
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863606459027400
@@ 2 2 -7.768879211938852
@@ 2 3 -7.707098274820195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 2 1 | 2 1 | 2 | | 0.548622 |
| 2 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 2 1 | 2 1 | 2 | | 0.718994 |
| 2 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
||T1||/||T2|| : 7.1100
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 | | -0.318628 |
| 2 1 | 3 1 | 3 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
*******************************************************************************
--------------------------
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 0.1725053231 4.6941086253
2 0.2592804688 7.0553804539
3 0.3354610183 9.1283586554
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.849550168865523
@@ 3 2 -7.762775023197831
@@ 3 3 -7.686594473706520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.804830 |
| 3 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 3 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0559 %
Double Excitation Contribution : 8.9441 %
||T1||/||T2|| : 3.1907
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 | | 0.937000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059813
*******************************************************************************
--------------------------
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 0.1584490329 4.3116175131
2 0.2531762800 6.8892770288
3 0.3149572171 8.5704218456
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863606459027399
@@ 3 2 -7.768879211938853
@@ 3 3 -7.707098274820196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 3 1 | 2 1 | 2 | | 0.548622 |
| 3 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 3 1 | 2 1 | 2 | | 0.718994 |
| 3 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
||T1||/||T2|| : 7.1100
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 | | -0.318628 |
| 3 1 | 3 1 | 3 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
*******************************************************************************
--------------------------
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 0.3315776045 9.0226855907
2 0.5737628302 15.6128808173
3 0.6934927355 18.8708972732
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.690477887496954
@@ 4 2 -7.448292661794272
@@ 4 3 -7.328562756444319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7682 %
Double Excitation Contribution : 9.2318 %
||T1||/||T2|| : 3.1356
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 | | 0.949443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4106 %
Double Excitation Contribution : 98.5894 %
||T1||/||T2|| : 0.1196
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 | | -0.032904 |
| 4 1 | 3 1 | 3 | | -0.113043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.023754
Printed all double excitations greater than 0.198584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9366 %
Double Excitation Contribution : 96.0634 %
||T1||/||T2|| : 0.2024
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 | | -0.062799 |
| 4 1 | 3 1 | 3 | | -0.186223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8577
Printed all single excitations greater than 0.039682
Printed all double excitations greater than 0.196024
*******************************************************************************
--------------------------
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 0.3314629480 9.0195656289
2 0.5664022634 15.4125896071
3 0.6757472095 18.3880169467
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.690592543986943
@@ 4 2 -7.455653228558699
@@ 4 3 -7.346308282462778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6590
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 | | 0.985122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4126 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 | -0.392457 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
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 : 18.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5810 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4190 %
||T1||/||T2|| : 0.0764
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 | | -0.017852 |
| 4 1 | 2 1 | 2 | | 0.052582 |
| 4 1 | 3 1 | 3 | | 0.052200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.015245
Printed all double excitations greater than 0.199418
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 : -8.0220554919698337
Iter. 1: Coupled cluster CC3 energy : -8.0220554993623345
CC3 energy converged to within 0.10D-07 is -8.022055499362
Final 2-norm of the CC vector function: 2.37127074D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0220554920
Total CC3 energy: -8.0220554994
+--------------------------------------------+
! 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= 0.254721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1365591853 3.7159644576
2 0.2338281485 6.3627875873
3 0.2547212490 6.9313177732
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.885496314097512
@@ 1 2 -7.788227350887215
@@ 1 3 -7.767334250354130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7551 %
Double Excitation Contribution : 9.2449 %
||T1||/||T2|| : 3.1332
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 | | 0.880672 |
| 1 1 | 2 1 | 2 | | -0.209665 |
| 1 1 | 3 1 | 3 | | -0.270270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
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 | | 0.837431 |
| 1 1 | 3 1 | 3 | | -0.448634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7721 %
Double Excitation Contribution : 8.2279 %
||T1||/||T2|| : 3.3397
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 | | 0.357114 |
| 1 1 | 2 1 | 2 | | 0.386606 |
| 1 1 | 3 1 | 3 | | 0.782293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
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= 0.254721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136559 3.715964
2 0.233828 6.362788
3 0.254721 6.931318
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 -7.767334250354131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7551 %
Double Excitation Contribution : 9.2449 %
||T1||/||T2|| : 3.1332
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 | | 0.880672 |
| 1 1 | 2 1 | 2 | | -0.209665 |
| 1 1 | 3 1 | 3 | | -0.270270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
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 | | 0.837431 |
| 1 1 | 3 1 | 3 | | -0.448634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7721 %
Double Excitation Contribution : 8.2279 %
||T1||/||T2|| : 3.3397
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 | | 0.357114 |
| 1 1 | 2 1 | 2 | | 0.386606 |
| 1 1 | 3 1 | 3 | | 0.782293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102219 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105863 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.064632 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059206 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100106 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.080584 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.115700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
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= 0.233828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136559 3.715964
2 0.233828 6.362788
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 -7.788227350887215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7551 %
Double Excitation Contribution : 9.2449 %
||T1||/||T2|| : 3.1332
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 | | 0.880672 |
| 1 1 | 2 1 | 2 | | -0.209665 |
| 1 1 | 3 1 | 3 | | -0.270270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
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 | | 0.837431 |
| 1 1 | 3 1 | 3 | | -0.448634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082150 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119038 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081061 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090982 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.098920 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.110499 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.062654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057134
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136559 3.715964
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 -7.885496314097512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7551 %
Double Excitation Contribution : 9.2449 %
||T1||/||T2|| : 3.1332
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 | | 0.880672 |
| 1 1 | 2 1 | 2 | | -0.209665 |
| 1 1 | 3 1 | 3 | | -0.270270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148382 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.126288 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.090107 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.128054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
--------------------------
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= 0.252506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233363068 3.3561516314
2 0.2134518253 5.8083196283
3 0.2525063990 6.8710486375
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898719192560191
@@ 1 2 -7.808603674070345
@@ 1 3 -7.769549100406736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7049 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
||T1||/||T2|| : 8.7302
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 | | 0.870577 |
| 1 1 | 2 1 | 2 | | -0.337191 |
| 1 1 | 3 1 | 3 | | -0.218810 |
| 1 1 | 4 1 | 4 | | 0.216227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4307 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
||T1||/||T2|| : 7.9199
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 | | 0.225248 |
| 1 1 | 2 1 | 2 | | 0.791778 |
| 1 1 | 3 1 | 3 | | -0.469096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1577 %
||T1||/||T2|| : 6.7340
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 | | 0.396028 |
| 1 1 | 2 1 | 2 | | 0.316112 |
| 1 1 | 3 1 | 3 | | 0.790142 |
| 1 1 | 4 1 | 4 | | -0.266591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029378
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= 0.252506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123336 3.356152
2 0.213452 5.808320
3 0.252506 6.871049
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 -7.769549100406736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7049 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
||T1||/||T2|| : 8.7302
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 | | 0.870577 |
| 1 1 | 2 1 | 2 | | -0.337191 |
| 1 1 | 3 1 | 3 | | -0.218810 |
| 1 1 | 4 1 | 4 | | 0.216227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4307 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
||T1||/||T2|| : 7.9199
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 | | 0.225248 |
| 1 1 | 2 1 | 2 | | 0.791778 |
| 1 1 | 3 1 | 3 | | -0.469096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1577 %
||T1||/||T2|| : 6.7340
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 | | 0.396028 |
| 1 1 | 2 1 | 2 | | 0.316112 |
| 1 1 | 3 1 | 3 | | 0.790142 |
| 1 1 | 4 1 | 4 | | -0.266591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049545 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041656 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037981 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032623 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056742 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.050603 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039500 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029378
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= 0.213452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123336 3.356152
2 0.213452 5.808320
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 -7.808603674070345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7049 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
||T1||/||T2|| : 8.7302
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 | | 0.870577 |
| 1 1 | 2 1 | 2 | | -0.337191 |
| 1 1 | 3 1 | 3 | | -0.218810 |
| 1 1 | 4 1 | 4 | | 0.216227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4307 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5693 %
||T1||/||T2|| : 7.9199
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 | | 0.225248 |
| 1 1 | 2 1 | 2 | | 0.791778 |
| 1 1 | 3 1 | 3 | | -0.469096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060892 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028226 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033969 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030182 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047997 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026042 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.031315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025054
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123336 3.356152
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 -7.898719192560191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7049 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2951 %
||T1||/||T2|| : 8.7302
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 | | 0.870577 |
| 1 1 | 2 1 | 2 | | -0.337191 |
| 1 1 | 3 1 | 3 | | -0.218810 |
| 1 1 | 4 1 | 4 | | 0.216227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040751 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.044691 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037250 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.059118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
*******************************************************************************
--------------------------
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= 0.335461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725053264 4.6941087136
2 0.2592804719 7.0553805378
3 0.3354610204 9.1283587137
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.849550173011051
@@ 2 2 -7.762775027506718
@@ 2 3 -7.686594478958789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.804830 |
| 2 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 2 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0559 %
Double Excitation Contribution : 8.9441 %
||T1||/||T2|| : 3.1907
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 | | 0.937000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059813
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= 0.335461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172505 4.694109
2 0.259280 7.055381
3 0.335461 9.128359
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 -7.686594478958789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.804830 |
| 2 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 2 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0559 %
Double Excitation Contribution : 8.9441 %
||T1||/||T2|| : 3.1907
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 | | 0.937000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059813
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= 0.259280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172505 4.694109
2 0.259280 7.055381
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 -7.762775027506719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.804830 |
| 2 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 2 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172505 4.694109
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 -7.849550173011051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.804830 |
| 2 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
*******************************************************************************
--------------------------
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= 0.314957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1584490383 4.3116176596
2 0.2531762851 6.8892771666
3 0.3149572243 8.5704220408
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863606461035356
@@ 2 2 -7.768879214267600
@@ 2 3 -7.707098275039094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 2 1 | 2 1 | 2 | | 0.548622 |
| 2 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 2 1 | 2 1 | 2 | | 0.718994 |
| 2 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
||T1||/||T2|| : 7.1100
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 | | -0.318628 |
| 2 1 | 3 1 | 3 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
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= 0.314957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158449 4.311618
2 0.253176 6.889277
3 0.314957 8.570422
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 -7.707098275039094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 2 1 | 2 1 | 2 | | 0.548622 |
| 2 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 2 1 | 2 1 | 2 | | 0.718994 |
| 2 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
||T1||/||T2|| : 7.1100
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 | | -0.318628 |
| 2 1 | 3 1 | 3 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
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= 0.253176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158449 4.311618
2 0.253176 6.889277
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 -7.768879214267600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 2 1 | 2 1 | 2 | | 0.548622 |
| 2 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 2 1 | 2 1 | 2 | | 0.718994 |
| 2 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158449 4.311618
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 -7.863606461035356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 2 1 | 2 1 | 2 | | 0.548622 |
| 2 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
*******************************************************************************
--------------------------
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= 0.335461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725053264 4.6941087136
2 0.2592804719 7.0553805378
3 0.3354610204 9.1283587137
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.849550173011051
@@ 3 2 -7.762775027506718
@@ 3 3 -7.686594478958789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.804830 |
| 3 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 3 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0559 %
Double Excitation Contribution : 8.9441 %
||T1||/||T2|| : 3.1907
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 | | 0.937000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059813
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= 0.335461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172505 4.694109
2 0.259280 7.055381
3 0.335461 9.128359
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 -7.686594478958789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.804830 |
| 3 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 3 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0559 %
Double Excitation Contribution : 8.9441 %
||T1||/||T2|| : 3.1907
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 | | 0.937000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.100724 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.133624 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.114666 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.113189 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059813
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= 0.259280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172505 4.694109
2 0.259280 7.055381
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 -7.762775027506718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.804830 |
| 3 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1670 %
Double Excitation Contribution : 8.8330 %
||T1||/||T2|| : 3.2127
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 | | -0.506181 |
| 3 1 | 2 1 | 2 | | 0.784386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076054 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069867 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.097110 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.108544 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.108496 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078051 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.117708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059441
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172505 4.694109
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 -7.849550173011051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3935 %
Double Excitation Contribution : 9.6065 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.804830 |
| 3 1 | 2 1 | 2 | | 0.477441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101389 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.118028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.107328 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.084983 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.119065 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067054 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070819 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.075378 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.074251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
*******************************************************************************
--------------------------
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= 0.314957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1584490383 4.3116176596
2 0.2531762851 6.8892771666
3 0.3149572243 8.5704220408
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863606461035356
@@ 3 2 -7.768879214267600
@@ 3 3 -7.707098275039094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 3 1 | 2 1 | 2 | | 0.548622 |
| 3 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 3 1 | 2 1 | 2 | | 0.718994 |
| 3 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
||T1||/||T2|| : 7.1100
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 | | -0.318628 |
| 3 1 | 3 1 | 3 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
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= 0.314957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158449 4.311618
2 0.253176 6.889277
3 0.314957 8.570422
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 -7.707098275039094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 3 1 | 2 1 | 2 | | 0.548622 |
| 3 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 3 1 | 2 1 | 2 | | 0.718994 |
| 3 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9398 %
||T1||/||T2|| : 7.1100
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 | | -0.318628 |
| 3 1 | 3 1 | 3 | | 0.922407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029981 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.053922 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.058284 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049080 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.036604 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.056893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
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= 0.253176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158449 4.311618
2 0.253176 6.889277
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 -7.768879214267600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 3 1 | 2 1 | 2 | | 0.548622 |
| 3 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1126 %
||T1||/||T2|| : 6.8069
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 | | -0.613056 |
| 3 1 | 2 1 | 2 | | 0.718994 |
| 3 1 | 3 1 | 3 | | 0.209007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037102 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046316 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038543 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.035933 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046808 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.040452 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.048455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.041004 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033842 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.047488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158449 4.311618
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 -7.863606461035356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7478 %
||T1||/||T2|| : 7.4977
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 | | 0.766979 |
| 3 1 | 2 1 | 2 | | 0.548622 |
| 3 1 | 3 1 | 3 | | 0.266803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041539 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050389 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043801 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.036926 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052239 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027103 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031755 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030057 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
*******************************************************************************
--------------------------
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= 0.693493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3315776075 9.0226856723
2 0.5737628375 15.6128810169
3 0.6934927427 18.8708974687
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.690477891892263
@@ 4 2 -7.448292661851278
@@ 4 3 -7.328562756652938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7682 %
Double Excitation Contribution : 9.2318 %
||T1||/||T2|| : 3.1356
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 | | 0.949443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4106 %
Double Excitation Contribution : 98.5894 %
||T1||/||T2|| : 0.1196
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 | | -0.032904 |
| 4 1 | 3 1 | 3 | | -0.113043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.023754
Printed all double excitations greater than 0.198584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9366 %
Double Excitation Contribution : 96.0634 %
||T1||/||T2|| : 0.2024
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 | | -0.062799 |
| 4 1 | 3 1 | 3 | | -0.186223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8577
Printed all single excitations greater than 0.039682
Printed all double excitations greater than 0.196024
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= 0.693493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331578 9.022686
2 0.573763 15.612881
3 0.693493 18.870897
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 -7.328562756652939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7682 %
Double Excitation Contribution : 9.2318 %
||T1||/||T2|| : 3.1356
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 | | 0.949443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4106 %
Double Excitation Contribution : 98.5894 %
||T1||/||T2|| : 0.1196
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 | | -0.032904 |
| 4 1 | 3 1 | 3 | | -0.113043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.023754
Printed all double excitations greater than 0.198584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9366 %
Double Excitation Contribution : 96.0634 %
||T1||/||T2|| : 0.2024
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 | | -0.062799 |
| 4 1 | 3 1 | 3 | | -0.186223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.518189 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.502495 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.296702 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.296703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8577
Printed all single excitations greater than 0.039682
Printed all double excitations greater than 0.196024
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= 0.573763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331578 9.022686
2 0.573763 15.612881
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 -7.448292661851278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7682 %
Double Excitation Contribution : 9.2318 %
||T1||/||T2|| : 3.1356
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 | | 0.949443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4106 %
Double Excitation Contribution : 98.5894 %
||T1||/||T2|| : 0.1196
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 | | -0.032904 |
| 4 1 | 3 1 | 3 | | -0.113043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.389591 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.373092 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.286621 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.373092 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.301298 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245580 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.286621 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.023754
Printed all double excitations greater than 0.198584
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331578 9.022686
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 -7.690477891892264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7682 %
Double Excitation Contribution : 9.2318 %
||T1||/||T2|| : 3.1356
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 | | 0.949443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.112980 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.133339 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.121606 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.096945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.136640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060768
*******************************************************************************
--------------------------
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= 0.675747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3314629540 9.0195657917
2 0.5664022708 15.4125898082
3 0.6757472169 18.3880171483
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.690592545397972
@@ 4 2 -7.455653228558704
@@ 4 3 -7.346308282447172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6590
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 | | 0.985122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4126 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 | -0.392457 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
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 : 18.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5810 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4190 %
||T1||/||T2|| : 0.0764
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 | | -0.017852 |
| 4 1 | 2 1 | 2 | | 0.052582 |
| 4 1 | 3 1 | 3 | | 0.052200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.015245
Printed all double excitations greater than 0.199418
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= 0.675747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331463 9.019566
2 0.566402 15.412590
3 0.675747 18.388017
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 -7.346308282447172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6590
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 | | 0.985122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4126 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 | -0.392457 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
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 : 18.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5810 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4190 %
||T1||/||T2|| : 0.0764
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 | | -0.017852 |
| 4 1 | 2 1 | 2 | | 0.052582 |
| 4 1 | 3 1 | 3 | | 0.052200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.517744 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.360111 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.234328 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.517744 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.360111 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.234328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.015245
Printed all double excitations greater than 0.199418
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= 0.566402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331463 9.019566
2 0.566402 15.412590
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 -7.455653228558704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6590
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 | | 0.985122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4126 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 | -0.392457 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377808 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.299257 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377808 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.314328 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.262751 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.299257 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.262751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
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= 0.331463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331463 9.019566
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 -7.690592545397972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2054 %
||T1||/||T2|| : 6.6590
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 | | 0.985122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.057617 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.068263 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.061367 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.049802 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.070741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9861117395
Total MP2 energy: -8.0137578207
Total CC2 energy: -8.0138520608
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1452811 | 3.95330 | 31885.513 | 95.92 |
| ^1A1 | 2 | 0.2417412 | 6.57811 | 53056.062 | 96.45 |
| ^1A1 | 3 | 0.2606089 | 7.09153 | 57197.046 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1263395 | 3.43787 | 27728.311 | 99.49 |
| ^3A1 | 2 | 0.2166886 | 5.89640 | 47557.649 | 99.32 |
| ^3A1 | 3 | 0.2581049 | 7.02339 | 56647.476 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1809834 | 4.92481 | 39721.258 | 95.32 |
| ^1B1 | 2 | 0.2659611 | 7.23717 | 58371.710 | 95.57 |
| ^1B1 | 3 | 0.3444867 | 9.37396 | 75606.098 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1639889 | 4.46237 | 35991.412 | 99.41 |
| ^3B1 | 2 | 0.2585240 | 7.03480 | 56739.459 | 99.01 |
| ^3B1 | 3 | 0.3211314 | 8.73843 | 70480.205 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1809834 | 4.92481 | 39721.258 | 95.32 |
| ^1B2 | 2 | 0.2659611 | 7.23717 | 58371.710 | 95.57 |
| ^1B2 | 3 | 0.3444867 | 9.37396 | 75606.098 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1639889 | 4.46237 | 35991.412 | 99.41 |
| ^3B2 | 2 | 0.2585240 | 7.03480 | 56739.459 | 99.01 |
| ^3B2 | 3 | 0.3211314 | 8.73843 | 70480.205 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3394187 | 9.23605 | 74493.793 | 95.43 |
| ^1A2 | 2 | 0.6789603 | 18.47545 | 149014.553 | 0.07 |
| ^1A2 | 3 | 0.7649448 | 20.81521 | 167885.984 | 10.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3401257 | 9.25529 | 74648.955 | 99.20 |
| ^3A2 | 2 | 0.6787031 | 18.46845 | 148958.121 | 0.00 |
| ^3A2 | 3 | 0.7662012 | 20.84939 | 168161.716 | 6.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8685709728
2 ^1A1 -7.7721108548
3 ^1A1 -7.7532431429
1 ^3A1 -7.8875125765
2 ^3A1 -7.7971634670
3 ^3A1 -7.7557471687
1 ^1B1 -7.8328686931
2 ^1B1 -7.7478909778
3 ^1B1 -7.6693653258
1 ^3B1 -7.8498631193
2 ^3B1 -7.7553280596
3 ^3B1 -7.6927206131
1 ^1B2 -7.8328686931
2 ^1B2 -7.7478909778
3 ^1B2 -7.6693653258
1 ^3B2 -7.8498631193
2 ^3B2 -7.7553280596
3 ^3B2 -7.6927206131
1 ^1A2 -7.6744333636
2 ^1A2 -7.3348917914
3 ^1A2 -7.2489072246
1 ^3A2 -7.6737263935
2 ^3A2 -7.3351489156
3 ^3A2 -7.2476508980
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0138520608
Total CCSD energy: -8.0220554920
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1365592 | 3.71596 | 29971.274 | 90.76 |
| ^1A1 | 2 | 0.2338281 | 6.36279 | 51319.346 | 91.84 |
| ^1A1 | 3 | 0.2547212 | 6.93132 | 55904.851 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1233363 | 3.35615 | 27069.191 | 98.70 |
| ^3A1 | 2 | 0.2134518 | 5.80832 | 46847.258 | 98.43 |
| ^3A1 | 3 | 0.2525064 | 6.87105 | 55418.747 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1725053 | 4.69411 | 37860.542 | 90.39 |
| ^1B1 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
| ^1B1 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1584490 | 4.31162 | 34775.543 | 98.25 |
| ^3B1 | 2 | 0.2531763 | 6.88928 | 55565.770 | 97.89 |
| ^3B1 | 3 | 0.3149572 | 8.57042 | 69125.118 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1725053 | 4.69411 | 37860.542 | 90.39 |
| ^1B2 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
| ^1B2 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1584490 | 4.31162 | 34775.543 | 98.25 |
| ^3B2 | 2 | 0.2531763 | 6.88928 | 55565.770 | 97.89 |
| ^3B2 | 3 | 0.3149572 | 8.57042 | 69125.118 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3315776 | 9.02269 | 72772.872 | 90.77 |
| ^1A2 | 2 | 0.5737628 | 15.61288 | 125926.384 | 1.41 |
| ^1A2 | 3 | 0.6934927 | 18.87090 | 152204.061 | 3.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3314629 | 9.01957 | 72747.708 | 97.79 |
| ^3A2 | 2 | 0.5664023 | 15.41259 | 124310.927 | 0.00 |
| ^3A2 | 3 | 0.6757472 | 18.38802 | 148309.368 | 0.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8854963204
2 ^1A1 -7.7882273428
3 ^1A1 -7.7673342467
1 ^3A1 -7.8987191805
2 ^3A1 -7.8086036783
3 ^3A1 -7.7695490981
1 ^1B1 -7.8495501689
2 ^1B1 -7.7627750232
3 ^1B1 -7.6865944737
1 ^3B1 -7.8636064590
2 ^3B1 -7.7688792119
3 ^3B1 -7.7070982748
1 ^1B2 -7.8495501689
2 ^1B2 -7.7627750232
3 ^1B2 -7.6865944737
1 ^3B2 -7.8636064590
2 ^3B2 -7.7688792119
3 ^3B2 -7.7070982748
1 ^1A2 -7.6904778875
2 ^1A2 -7.4482926618
3 ^1A2 -7.3285627564
1 ^3A2 -7.6905925440
2 ^3A2 -7.4556532286
3 ^3A2 -7.3463082825
Total SCF energy: -7.9861117395
Total RSTAR energy: -8.0220554920
Total CC3 energy: -8.0220554994
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1365592 | 3.71596 | 29971.277 | 90.76 |
| ^1A1 | 2 | 0.2338281 | 6.36279 | 51319.346 | 91.84 |
| ^1A1 | 3 | 0.2547212 | 6.93132 | 55904.852 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1233363 | 3.35615 | 27069.190 | 98.70 |
| ^3A1 | 2 | 0.2134518 | 5.80832 | 46847.260 | 98.43 |
| ^3A1 | 3 | 0.2525064 | 6.87105 | 55418.748 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1725053 | 4.69411 | 37860.543 | 90.39 |
| ^1B1 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
| ^1B1 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1584490 | 4.31162 | 34775.544 | 98.25 |
| ^3B1 | 2 | 0.2531763 | 6.88928 | 55565.771 | 97.89 |
| ^3B1 | 3 | 0.3149572 | 8.57042 | 69125.120 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1725053 | 4.69411 | 37860.543 | 90.39 |
| ^1B2 | 2 | 0.2592805 | 7.05538 | 56905.485 | 91.17 |
| ^1B2 | 3 | 0.3354610 | 9.12836 | 73625.183 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1584490 | 4.31162 | 34775.544 | 98.25 |
| ^3B2 | 2 | 0.2531763 | 6.88928 | 55565.771 | 97.89 |
| ^3B2 | 3 | 0.3149572 | 8.57042 | 69125.120 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3315776 | 9.02269 | 72772.872 | 90.77 |
| ^1A2 | 2 | 0.5737628 | 15.61288 | 125926.386 | 1.41 |
| ^1A2 | 3 | 0.6934927 | 18.87090 | 152204.063 | 3.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3314630 | 9.01957 | 72747.709 | 97.79 |
| ^3A2 | 2 | 0.5664023 | 15.41259 | 124310.928 | 0.00 |
| ^3A2 | 3 | 0.6757472 | 18.38802 | 148309.370 | 0.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8854963141
2 ^1A1 -7.7882273509
3 ^1A1 -7.7673342504
1 ^3A1 -7.8987191926
2 ^3A1 -7.8086036741
3 ^3A1 -7.7695491004
1 ^1B1 -7.8495501730
2 ^1B1 -7.7627750275
3 ^1B1 -7.6865944790
1 ^3B1 -7.8636064610
2 ^3B1 -7.7688792143
3 ^3B1 -7.7070982750
1 ^1B2 -7.8495501730
2 ^1B2 -7.7627750275
3 ^1B2 -7.6865944790
1 ^3B2 -7.8636064610
2 ^3B2 -7.7688792143
3 ^3B2 -7.7070982750
1 ^1A2 -7.6904778919
2 ^1A2 -7.4482926619
3 ^1A2 -7.3285627567
1 ^3A2 -7.6905925454
2 ^3A2 -7.4556532286
3 ^3A2 -7.3463082824
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 268.811 41.990
Date and time (Linux) : Wed Oct 9 17:26:41 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 29 seconds
Total wall time used in DALTON: 42.14 seconds
Date and time (Linux) : Wed Oct 9 17:26:41 2019
Host name : nazare077.cluster
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