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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 17:25:23 2019
Host name : nazare065.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.20096637 Isotope 1
1 : 0.00000000 0.00000000 1.39903363 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2009663714
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.631736 0.000000 1.000000 0.000000
IC 0.631736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 799984.68 MHz ( 26.684616 cm-1)
@ Nuclear repulsion energy : 1.875000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.79613451 2.02357196 6.74990951
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.546277 -0.531719 -0.157485 -0.068519
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:23 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.74243330277 9.65D-01 -7.74D+00 2 0 0 0
Virial theorem: -V/T = 1.876873
@ MULPOP Li 0.50; H -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.78165077310 1.89D-01 -3.92D-02 2 0 0 0
Virial theorem: -V/T = 1.910333
@ MULPOP Li -0.09; H 0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.78683717980 5.63D-02 -5.19D-03 2 0 0 0
Virial theorem: -V/T = 1.914262
@ MULPOP Li -0.22; H 0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.78802471362 1.90D-02 -1.19D-03 2 0 0 0
Virial theorem: -V/T = 1.915475
@ MULPOP Li -0.22; H 0.22;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.78825099184 4.01D-03 -2.26D-04 2 0 0 0
Virial theorem: -V/T = 1.915850
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 6 -7.78826314788 5.68D-04 -1.22D-05 2 0 0 0
Virial theorem: -V/T = 1.915911
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 7 -7.78826334099 4.37D-05 -1.93D-07 2 0 0 0
Virial theorem: -V/T = 1.915924
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 8 -7.78826334157 3.13D-06 -5.82D-10 2 0 0 0
Virial theorem: -V/T = 1.915925
@ MULPOP Li -0.21; H 0.21;
-----------------------------------------------------------------------------
@ 9 -7.78826334158 5.68D-07 -2.62D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.788263341575 5.68D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.46201424 -0.31567951 0.00659664 0.06368043 0.10820671
0.21059682 0.23616742 0.24484696 0.38373852 0.55621585
0.64813714 0.73606686 0.76464072 0.78774045 1.07375256
1.32990831 1.68975264 2.02029363 2.66579019 3.74731118
4.63899688 4.78664331
2 B1 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144
0.74062208 0.76880229 0.94555607 1.71289868 3.76642285
4.68258354
3 B2 0.03726638 0.12788754 0.23704751 0.37442434 0.71441144
0.74062208 0.76880229 0.94555607 1.71289868 3.76642285
4.68258354
4 A2 0.23616742 0.73606686 0.78774045 3.74731118
E(LUMO) : 0.00659664 au (symmetry 1)
- E(HOMO) : -0.31567951 au (symmetry 1)
------------------------------------------
gap : 0.32227615 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.189 0.023
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.788263341575
@ Nuclear repulsion: 1.875000000000
@ Electronic energy: -9.663263341575
@ Final gradient norm: 0.000000567935
Date and time (Linux) : Wed Oct 9 17:25:23 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9927 0.0152 -0.0376 -0.0032 0.0967 -0.0542 -0.0000
2 Li :s 0.0067 1.4197 0.0130 -0.0605 1.1371 -0.3928 -0.0000
3 Li :s -0.0216 -0.2426 -0.0712 -2.6119 0.5673 0.9472 0.0000
4 Li :s -0.0036 -0.6498 1.2083 1.0325 -3.0234 0.7609 0.0000
5 Li :pz -0.0576 1.4259 -0.2898 -0.7030 -1.3266 0.1965 -0.0000
6 Li :pz 0.0309 -0.6127 0.1371 -1.3019 -0.0731 -0.3759 0.0000
7 Li :pz 0.0223 -0.5521 -0.4373 1.7189 0.9454 0.2667 0.0000
8 Li :dxx 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 0.1262
9 Li :dyy 0.0038 -0.0234 0.0183 -0.0338 0.0196 0.2396 -0.1262
10 Li :dzz 0.0029 0.0263 0.0165 -0.0047 -0.0646 0.0013 0.0000
11 Li :dxx 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 -0.5847
12 Li :dyy 0.0016 -0.0351 -0.0998 0.1008 0.3281 -0.4544 0.5847
13 Li :dzz 0.0029 -0.0186 -0.0253 -0.2820 0.4863 0.7170 0.0000
14 Li :fxxz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 0.0247
15 Li :fyyz 0.0020 -0.0089 0.0020 -0.0299 0.0377 0.1509 -0.0247
16 Li :fzzz 0.0016 0.0022 0.0040 -0.0505 0.0323 0.1408 0.0000
17 H :s 0.1100 0.9243 -0.1303 -0.0711 -0.0976 0.2938 0.0000
18 H :s -0.0362 -0.2530 -0.0037 -0.3339 0.4489 0.3554 0.0000
19 H :s -0.0524 -0.3067 -0.2551 2.7596 -0.0825 -2.5842 -0.0000
21 H :pz -0.0018 -0.0226 0.0138 0.0450 -0.1139 -0.1710 -0.0000
22 H :dxx -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 -0.0049
23 H :dyy -0.0011 0.0049 0.0011 0.0105 -0.0083 0.0087 0.0049
24 H :dzz 0.0010 0.0096 -0.0025 0.0102 0.0026 0.0160 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0827 -0.1977 -0.2180 -0.0078 0.0000
2 Li :s 0.5609 0.1405 -0.8461 0.1086 0.0000
3 Li :s -9.6320 0.4301 15.8829 -4.2944 0.0000
4 Li :s 0.4100 2.1145 0.3534 0.2828 -0.0000
5 Li :pz -0.0448 1.1769 4.9341 -3.3713 0.0000
6 Li :pz -4.5012 -0.3018 1.5160 0.1054 -0.0000
7 Li :pz 1.1285 -0.5958 -2.3905 1.6624 -0.0000
8 Li :dxx -0.1702 -0.0423 0.4716 0.6064 -0.6150
9 Li :dyy -0.1702 -0.0423 0.4716 0.6064 0.6150
10 Li :dzz -0.0186 0.2829 0.0399 -0.3340 0.0000
11 Li :dxx 0.4907 -0.7962 -0.9545 -0.0835 0.3940
12 Li :dyy 0.4907 -0.7962 -0.9545 -0.0835 -0.3940
13 Li :dzz -1.0008 -1.0694 1.0426 0.3013 -0.0000
14 Li :fxxz -0.1609 -0.1484 0.5762 0.1005 0.2700
15 Li :fyyz -0.1609 -0.1484 0.5762 0.1005 -0.2700
16 Li :fzzz -0.1977 -0.1258 0.5148 0.2050 0.0000
17 H :s 0.7805 0.4287 -0.3981 -0.1187 -0.0000
18 H :s -1.4163 -1.3217 2.4686 -0.2194 0.0000
19 H :s 10.5485 0.9514 -19.1408 3.3393 -0.0000
20 H :pz -0.0146 -0.0065 0.0056 0.0190 -0.0000
21 H :pz 0.1003 0.2752 -0.2455 -0.4016 -0.0000
22 H :dxx 0.0362 0.0260 -0.0459 0.0448 -0.0023
23 H :dyy 0.0362 0.0260 -0.0459 0.0448 0.0023
24 H :dzz 0.0455 0.0015 -0.0664 0.0671 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000
2 Li :px -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000
3 Li :px 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000
4 Li :dxz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000
5 Li :dxz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000
6 Li :fxxx 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041
7 Li :fxyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124
8 Li :fxzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 0.0000
9 H :px 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000
10 H :px -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 -0.0000
11 H :dxz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000
Orbital 8 9 10
1 Li :px -5.3189 9.7773 2.9073
2 Li :px 1.2800 -5.2640 -1.1840
3 Li :px 2.4696 -3.7114 -1.2099
4 Li :dxz 0.1710 1.9433 0.0970
5 Li :dxz -0.0425 -0.5043 -0.1094
6 Li :fxxx 0.4224 -0.2258 -0.1227
7 Li :fxyy 0.4224 -0.2258 -0.1227
8 Li :fxzz 0.4645 0.3775 -0.2176
9 H :px 0.0158 0.1233 -0.4594
10 H :px -0.1819 -2.9173 0.1285
11 H :dxz -0.0184 0.0543 1.0309
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3914 -0.4029 -0.2616 -3.5145 -2.2393 1.1164 -0.0000
2 Li :py -0.5201 -1.5524 0.3190 4.0039 1.2587 -0.5756 -0.0000
3 Li :py 1.0051 1.2763 0.0316 0.5882 0.8367 -0.4317 0.0000
4 Li :dyz 0.0315 -0.0360 -0.4150 0.1056 -1.7690 -0.1667 0.0000
5 Li :dyz -0.0947 0.1969 1.1975 0.0130 0.9354 0.2719 -0.0000
6 Li :fxxy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 0.6124
7 Li :fyyy 0.0155 0.0598 0.0255 -0.1967 0.0936 -0.1805 -0.2041
8 Li :fyzz 0.0214 0.0488 -0.0849 -0.1980 -0.2676 0.6666 -0.0000
9 H :py 0.0035 -0.0047 -0.0094 -0.0109 -0.0651 0.0336 -0.0000
10 H :py -0.0113 0.0111 0.2180 -0.0421 0.5785 -0.4094 0.0000
11 H :dyz -0.0002 -0.0023 -0.0120 0.0084 -0.0147 -0.0045 -0.0000
Orbital 8 9 10
1 Li :py -5.3189 9.7773 2.9073
2 Li :py 1.2800 -5.2640 -1.1840
3 Li :py 2.4696 -3.7114 -1.2099
4 Li :dyz 0.1710 1.9433 0.0970
5 Li :dyz -0.0425 -0.5043 -0.1094
6 Li :fxxy 0.4224 -0.2258 -0.1227
7 Li :fyyy 0.4224 -0.2258 -0.1227
8 Li :fyzz 0.4645 0.3775 -0.2176
9 H :py 0.0158 0.1233 -0.4594
10 H :py -0.1819 -2.9173 0.1285
11 H :dyz -0.0184 0.0543 1.0309
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2523 -1.2299 -0.7857 -0.3195
2 Li :dxy 1.1694 0.7879 0.4449 0.1457
3 Li :fxyz -0.0493 0.5401 -0.8483 -0.2197
4 H :dxy 0.0097 -0.0047 0.0333 1.0589
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:23 2019
Host name : nazare065.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 -2.4620
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 : -7.8176881548260253
Iter. 1: Coupled cluster CC2 energy : -7.8176864813293347
Iter. 2: Coupled cluster CC2 energy : -7.8177452074818783
Iter. 3: Coupled cluster CC2 energy : -7.8177474306790149
Iter. 4: Coupled cluster CC2 energy : -7.8177464131639658
Iter. 5: Coupled cluster CC2 energy : -7.8177468789771201
Iter. 6: Coupled cluster CC2 energy : -7.8177468760921212
CC2 energy converged to within 0.10D-07 is -7.817746876092
Final 2-norm of the CC vector function: 3.95977591D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7882633416
Total MP2 energy: -7.8176881548
Total CC2 energy: -7.8177468761
+--------------------------------------------+
! 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 0.1408794026 3.8335235506
2 0.2431538695 6.6165533662
3 0.2623312872 7.1383974476
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.676867473523878
@@ 1 2 -7.574593006552703
@@ 1 3 -7.555415588843071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6588 %
Double Excitation Contribution : 3.3412 %
||T1||/||T2|| : 5.3786
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 | | 0.871797 |
| 1 1 | 2 1 | 2 | | 0.214384 |
| 1 1 | 3 1 | 3 | | 0.367738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067166 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087781 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.069334 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.066527 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.056531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9361 %
Double Excitation Contribution : 4.0639 %
||T1||/||T2|| : 4.8587
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 | | 0.910798 |
| 1 1 | 3 1 | 3 | | -0.307716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055627 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.095395 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.048153 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.059103 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.101699 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.042621 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8636 %
Double Excitation Contribution : 4.1364 %
||T1||/||T2|| : 4.8141
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 | | -0.430712 |
| 1 1 | 2 1 | 2 | | 0.222139 |
| 1 1 | 3 1 | 3 | | 0.824337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048944 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076637 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.049323 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076375 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064427 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.073582 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.058322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040676
--------------------------
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 0.1207750506 3.2864563062
2 0.2187995855 5.9538395853
3 0.2620911214 7.1318622032
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.696971825442880
@@ 1 2 -7.598947290616999
@@ 1 3 -7.555655754664837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5326 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4674 %
||T1||/||T2|| : 14.5926
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 | | 0.822927 |
| 1 1 | 2 1 | 2 | | 0.360895 |
| 1 1 | 3 1 | 3 | | 0.304498 |
| 1 1 | 4 1 | 4 | | -0.201626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023456 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026497 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028602 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.015475 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.027609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2576 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7424 %
||T1||/||T2|| : 11.5630
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 | | -0.311292 |
| 1 1 | 2 1 | 2 | | 0.780284 |
| 1 1 | 3 1 | 3 | | -0.367460 |
| 1 1 | 6 1 | 6 | | -0.333498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046405 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017770 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021893 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022726 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.030072 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9598 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0402 %
||T1||/||T2|| : 9.7535
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 | | -0.448776 |
| 1 1 | 3 1 | 3 | | 0.838603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039128 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028308 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024602 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030451 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039977 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032181 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.036139 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020399
*******************************************************************************
--------------------------
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 0.1826613986 4.9704694969
2 0.2694317804 7.3316116938
3 0.3492778723 9.5043343782
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.635085477518880
@@ 2 2 -7.548315095731144
@@ 2 3 -7.468469003830066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6697 %
Double Excitation Contribution : 4.3303 %
||T1||/||T2|| : 4.7003
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 | | 0.791305 |
| 2 1 | 2 1 | 2 | | -0.547370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072248 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081149 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068424 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073551 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.056568 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047529 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044424 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6204 %
Double Excitation Contribution : 4.3796 %
||T1||/||T2|| : 4.6726
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 | | 0.565890 |
| 2 1 | 2 1 | 2 | | 0.763883 |
| 2 1 | 4 1 | 4 | | 0.218413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056343 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075286 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043410 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067277 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059847 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.066438 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063233 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065410 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.057344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9976 %
Double Excitation Contribution : 4.0024 %
||T1||/||T2|| : 4.8975
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 | | 0.966310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061383 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085606 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065034 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.099877 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.046830 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040012
*******************************************************************************
--------------------------
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 0.1564321398 4.2567350576
2 0.2585375736 7.0351652470
3 0.3328439941 9.0571458063
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.661314736340896
@@ 2 2 -7.559209302525825
@@ 2 3 -7.484902881959318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5012 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4988 %
||T1||/||T2|| : 14.1240
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 | | 0.676154 |
| 2 1 | 2 1 | 2 | | -0.639013 |
| 2 1 | 3 1 | 3 | | 0.261581 |
| 2 1 | 4 1 | 4 | | -0.224357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020156 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026508 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020600 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020887 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016182 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014166 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017417 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9369 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0631 %
||T1||/||T2|| : 9.6472
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 | | 0.722288 |
| 2 1 | 2 1 | 2 | | 0.606315 |
| 2 1 | 4 1 | 4 | | 0.243339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034131 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042605 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031999 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042349 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028075 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022185 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027479 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2216 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7784 %
||T1||/||T2|| : 11.2903
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 | | 0.339270 |
| 2 1 | 3 1 | 3 | | 0.923562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019587 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020366 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032549 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035830 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029692 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033075 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017645
*******************************************************************************
--------------------------
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 0.1826613986 4.9704694969
2 0.2694317804 7.3316116938
3 0.3492778723 9.5043343782
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.635085477518881
@@ 3 2 -7.548315095731144
@@ 3 3 -7.468469003830066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6697 %
Double Excitation Contribution : 4.3303 %
||T1||/||T2|| : 4.7003
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 | | 0.791305 |
| 3 1 | 2 1 | 2 | | -0.547370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072248 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081149 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068424 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073551 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.056568 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047529 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044424 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6204 %
Double Excitation Contribution : 4.3796 %
||T1||/||T2|| : 4.6726
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 | | 0.565890 |
| 3 1 | 2 1 | 2 | | 0.763883 |
| 3 1 | 4 1 | 4 | | 0.218413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056343 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075286 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043410 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067277 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059847 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.066438 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063233 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065410 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.057344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9976 %
Double Excitation Contribution : 4.0024 %
||T1||/||T2|| : 4.8975
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 | | 0.966310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.061383 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085606 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065034 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.099877 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.046830 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040012
*******************************************************************************
--------------------------
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 0.1564321398 4.2567350576
2 0.2585375736 7.0351652470
3 0.3328439941 9.0571458063
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.661314736340898
@@ 3 2 -7.559209302525823
@@ 3 3 -7.484902881959318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5012 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4988 %
||T1||/||T2|| : 14.1240
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 | | 0.676154 |
| 3 1 | 2 1 | 2 | | -0.639013 |
| 3 1 | 3 1 | 3 | | 0.261581 |
| 3 1 | 4 1 | 4 | | -0.224357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020156 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026508 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020600 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020887 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016182 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014166 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017417 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9369 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0631 %
||T1||/||T2|| : 9.6472
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 | | 0.722288 |
| 3 1 | 2 1 | 2 | | 0.606315 |
| 3 1 | 4 1 | 4 | | 0.243339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034131 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042605 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031999 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042349 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028075 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022185 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027479 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2216 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7784 %
||T1||/||T2|| : 11.2903
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 | | 0.339270 |
| 3 1 | 3 1 | 3 | | 0.923562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019587 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020366 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032549 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035830 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029692 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033075 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017645
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3435519293 9.3485235438
2 0.7060866788 19.2135959019
3 0.7733300267 21.0433804778
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.474194946809440
@@ 4 2 -7.111660197309886
@@ 4 3 -7.044416849385298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5015 %
Double Excitation Contribution : 4.4985 %
||T1||/||T2|| : 4.6076
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 | | 0.973382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.079138 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.090302 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083096 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.085708 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.043759 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0561 %
Double Excitation Contribution : 99.9439 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.022812 |
| 4 1 | 3 1 | 3 | | 0.005884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004737
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3628 %
Double Excitation Contribution : 14.6372 %
||T1||/||T2|| : 2.4149
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 | | 0.711783 |
| 4 1 | 3 1 | 3 | | 0.582509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196498 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.196520 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.125248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.184784
Printed all double excitations greater than 0.076517
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440521248 9.3621345565
2 0.7058917768 19.2082923490
3 0.7720251158 21.0078720464
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.473694751281604
@@ 4 2 -7.111855099299003
@@ 4 3 -7.045721760270399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2028 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7972 %
||T1||/||T2|| : 11.1552
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 | | 0.990860 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033092 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.040693 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033552 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.041288 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.018539 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 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 : 21.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0083 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9917 %
||T1||/||T2|| : 9.9920
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 | | -0.662064 |
| 4 1 | 3 1 | 3 | | -0.737952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040091 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.040095 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026962 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024807 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 145 | -0.020286 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | 0.020731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019917
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 : -7.8177468760921212
Iter. 1: Coupled cluster CCSD energy : -7.8236305159852604
Iter. 2: Coupled cluster CCSD energy : -7.8266651624305927
Iter. 3: Coupled cluster CCSD energy : -7.8267673395111190
Iter. 4: Coupled cluster CCSD energy : -7.8268224369919572
Iter. 5: Coupled cluster CCSD energy : -7.8268213827552948
Iter. 6: Coupled cluster CCSD energy : -7.8268235716721062
Iter. 7: Coupled cluster CCSD energy : -7.8268270590121514
Iter. 8: Coupled cluster CCSD energy : -7.8268274708544432
Iter. 9: Coupled cluster CCSD energy : -7.8268273111565074
Iter. 10: Coupled cluster CCSD energy : -7.8268272447631908
Iter. 11: Coupled cluster CCSD energy : -7.8268272224280331
Iter. 12: Coupled cluster CCSD energy : -7.8268272392119238
Iter. 13: Coupled cluster CCSD energy : -7.8268272438554760
CCSD energy converged to within 0.10D-07 is -7.826827243855
Final 2-norm of the CC vector function: 1.28789550D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8177468761
Total CCSD energy: -7.8268272439
+--------------------------------------------+
! 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 0.1324815267 3.6050057247
2 0.2347179188 6.3869994700
3 0.2568115160 6.9881968307
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.694345717119716
@@ 1 2 -7.592109325034364
@@ 1 3 -7.570015727881127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3327 %
Double Excitation Contribution : 8.6673 %
||T1||/||T2|| : 3.2462
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 | | 0.844430 |
| 1 1 | 2 1 | 2 | | 0.217931 |
| 1 1 | 3 1 | 3 | | 0.356943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.874352 |
| 1 1 | 3 1 | 3 | | -0.326645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7572 %
Double Excitation Contribution : 8.2428 %
||T1||/||T2|| : 3.3364
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 | | -0.429582 |
| 1 1 | 2 1 | 2 | | 0.239908 |
| 1 1 | 3 1 | 3 | | 0.794897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.069711 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102830 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090940 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.113750 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191580
Printed all double excitations greater than 0.057421
--------------------------
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 0.1189967118 3.2380652442
2 0.2147965765 5.8449121701
3 0.2560828320 6.9683683300
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.707830532065215
@@ 1 2 -7.612030667357578
@@ 1 3 -7.570744411895842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8127 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1873 %
||T1||/||T2|| : 9.1229
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 | | 0.831678 |
| 1 1 | 2 1 | 2 | | 0.338588 |
| 1 1 | 3 1 | 3 | | 0.316606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2372 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7628 %
||T1||/||T2|| : 7.4650
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 | | -0.256038 |
| 1 1 | 2 1 | 2 | | 0.798353 |
| 1 1 | 3 1 | 3 | | -0.366611 |
| 1 1 | 6 1 | 6 | | -0.329215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2710 %
||T1||/||T2|| : 6.5600
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 | | -0.452204 |
| 1 1 | 2 1 | 2 | | 0.201524 |
| 1 1 | 3 1 | 3 | | 0.824827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046867 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032921 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.043320 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033399 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.052142 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045943 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.058751 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030140
*******************************************************************************
--------------------------
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 0.1737540942 4.7280894159
2 0.2630112433 7.1568999941
3 0.3391000481 9.2273816936
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.653073149634136
@@ 2 2 -7.563816000513793
@@ 2 3 -7.487727195786012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 2 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 2 1 | 2 1 | 2 | | 0.732130 |
| 2 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4709 %
Double Excitation Contribution : 9.5291 %
||T1||/||T2|| : 3.0813
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 | | 0.933881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
*******************************************************************************
--------------------------
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 0.1523262294 4.1450075546
2 0.2534715924 6.8973128859
3 0.3254869840 8.8569513774
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.674501014414679
@@ 2 2 -7.573355651501671
@@ 2 3 -7.501340259839870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 2 1 | 2 1 | 2 | | -0.631421 |
| 2 1 | 3 1 | 3 | | 0.252604 |
| 2 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 2 1 | 2 1 | 2 | | 0.619275 |
| 2 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1273 %
||T1||/||T2|| : 6.7829
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 | | 0.317253 |
| 2 1 | 3 1 | 3 | | 0.924282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
*******************************************************************************
--------------------------
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 0.1737540942 4.7280894159
2 0.2630112433 7.1568999941
3 0.3391000481 9.2273816936
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.653073149634135
@@ 3 2 -7.563816000513794
@@ 3 3 -7.487727195786013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 3 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 3 1 | 2 1 | 2 | | 0.732130 |
| 3 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4709 %
Double Excitation Contribution : 9.5291 %
||T1||/||T2|| : 3.0813
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 | | 0.933881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
*******************************************************************************
--------------------------
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 0.1523262294 4.1450075546
2 0.2534715924 6.8973128859
3 0.3254869840 8.8569513774
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.674501014414678
@@ 3 2 -7.573355651501671
@@ 3 3 -7.501340259839870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 3 1 | 2 1 | 2 | | -0.631421 |
| 3 1 | 3 1 | 3 | | 0.252604 |
| 3 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 3 1 | 2 1 | 2 | | 0.619275 |
| 3 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1273 %
||T1||/||T2|| : 6.7829
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 | | 0.317253 |
| 3 1 | 3 1 | 3 | | 0.924282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
*******************************************************************************
--------------------------
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 0.3348274117 9.1111173436
2 0.5565377133 15.1441615435
3 0.6887741803 18.7424988542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.491999832160900
@@ 4 2 -7.270289530571223
@@ 4 3 -7.138053063550771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3214 %
Double Excitation Contribution : 9.6786 %
||T1||/||T2|| : 3.0548
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 | | 0.945980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190075
Printed all double excitations greater than 0.062221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7421 %
Double Excitation Contribution : 97.2579 %
||T1||/||T2|| : 0.1679
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 | | -0.064593 |
| 4 1 | 2 1 | 2 | | -0.062320 |
| 4 1 | 3 1 | 3 | | -0.138896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7967
Printed all single excitations greater than 0.033118
Printed all double excitations greater than 0.197239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7263 %
Double Excitation Contribution : 94.2737 %
||T1||/||T2|| : 0.2465
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 | | 0.125404 |
| 4 1 | 3 1 | 3 | | 0.199762 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.461885 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.248993 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.248940 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.421703 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.234870 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.234873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8253
Printed all single excitations greater than 0.047859
Printed all double excitations greater than 0.194189
*******************************************************************************
--------------------------
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 0.3350226814 9.1164309021
2 0.5473880103 14.8951854611
3 0.6735992248 18.3295673091
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.491804562476583
@@ 4 2 -7.279439233523318
@@ 4 3 -7.153228019071299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2703 %
||T1||/||T2|| : 6.5611
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 | | 0.983604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8952 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 | -0.276989 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
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 : 18.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6647 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3353 %
||T1||/||T2|| : 0.0818
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 | | -0.017705 |
| 4 1 | 2 1 | 2 | | 0.064761 |
| 4 1 | 3 1 | 3 | | 0.046194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503129 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.257338 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.358170 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503129 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.257338 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.358170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.016306
Printed all double excitations greater than 0.199334
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 : -7.8268272438554760
Iter. 1: Coupled cluster CC3 energy : -7.8268272425889807
CC3 energy converged to within 0.10D-07 is -7.826827242589
Final 2-norm of the CC vector function: 6.61932208D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8268272439
Total CC3 energy: -7.8268272426
+--------------------------------------------+
! 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= 0.256812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1324815291 3.6050057900
2 0.2347179200 6.3869995027
3 0.2568115164 6.9881968420
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.694345713455455
@@ 1 2 -7.592109322567362
@@ 1 3 -7.570015726201893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3327 %
Double Excitation Contribution : 8.6673 %
||T1||/||T2|| : 3.2462
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 | | 0.844430 |
| 1 1 | 2 1 | 2 | | 0.217931 |
| 1 1 | 3 1 | 3 | | 0.356943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.874352 |
| 1 1 | 3 1 | 3 | | -0.326645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7572 %
Double Excitation Contribution : 8.2428 %
||T1||/||T2|| : 3.3364
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 | | -0.429582 |
| 1 1 | 2 1 | 2 | | 0.239908 |
| 1 1 | 3 1 | 3 | | 0.794897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.069711 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102830 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090940 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.113750 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191580
Printed all double excitations greater than 0.057421
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= 0.256812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132482 3.605006
2 0.234718 6.387000
3 0.256812 6.988197
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 -7.570015726201895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3327 %
Double Excitation Contribution : 8.6673 %
||T1||/||T2|| : 3.2462
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 | | 0.844430 |
| 1 1 | 2 1 | 2 | | 0.217931 |
| 1 1 | 3 1 | 3 | | 0.356943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.874352 |
| 1 1 | 3 1 | 3 | | -0.326645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7572 %
Double Excitation Contribution : 8.2428 %
||T1||/||T2|| : 3.3364
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 | | -0.429582 |
| 1 1 | 2 1 | 2 | | 0.239908 |
| 1 1 | 3 1 | 3 | | 0.794897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084429 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.069711 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102830 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090940 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.113750 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191580
Printed all double excitations greater than 0.057421
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= 0.234718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132482 3.605006
2 0.234718 6.387000
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 -7.592109322567362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3327 %
Double Excitation Contribution : 8.6673 %
||T1||/||T2|| : 3.2462
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 | | 0.844430 |
| 1 1 | 2 1 | 2 | | 0.217931 |
| 1 1 | 3 1 | 3 | | 0.356943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0000 %
Double Excitation Contribution : 9.0000 %
||T1||/||T2|| : 3.1798
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 | | 0.874352 |
| 1 1 | 3 1 | 3 | | -0.326645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084123 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.117912 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092841 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.159659 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.060000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132482 3.605006
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 -7.694345713455453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3327 %
Double Excitation Contribution : 8.6673 %
||T1||/||T2|| : 3.2462
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 | | 0.844430 |
| 1 1 | 2 1 | 2 | | 0.217931 |
| 1 1 | 3 1 | 3 | | 0.356943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091866 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129326 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108240 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.120436 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
--------------------------
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= 0.256083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1189967100 3.2380651959
2 0.2147965781 5.8449122127
3 0.2560828339 6.9683683835
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.707830532575027
@@ 1 2 -7.612030664526166
@@ 1 3 -7.570744408664392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8127 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1873 %
||T1||/||T2|| : 9.1229
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 | | 0.831678 |
| 1 1 | 2 1 | 2 | | 0.338588 |
| 1 1 | 3 1 | 3 | | 0.316606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2372 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7628 %
||T1||/||T2|| : 7.4650
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 | | -0.256038 |
| 1 1 | 2 1 | 2 | | 0.798353 |
| 1 1 | 3 1 | 3 | | -0.366611 |
| 1 1 | 6 1 | 6 | | -0.329215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2710 %
||T1||/||T2|| : 6.5600
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 | | -0.452204 |
| 1 1 | 2 1 | 2 | | 0.201524 |
| 1 1 | 3 1 | 3 | | 0.824827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046867 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032921 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.043320 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033399 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.052142 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045943 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.058751 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030140
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= 0.256083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118997 3.238065
2 0.214797 5.844912
3 0.256083 6.968368
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 -7.570744408664391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8127 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1873 %
||T1||/||T2|| : 9.1229
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 | | 0.831678 |
| 1 1 | 2 1 | 2 | | 0.338588 |
| 1 1 | 3 1 | 3 | | 0.316606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2372 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7628 %
||T1||/||T2|| : 7.4650
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 | | -0.256038 |
| 1 1 | 2 1 | 2 | | 0.798353 |
| 1 1 | 3 1 | 3 | | -0.366611 |
| 1 1 | 6 1 | 6 | | -0.329215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7290 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2710 %
||T1||/||T2|| : 6.5600
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 | | -0.452204 |
| 1 1 | 2 1 | 2 | | 0.201524 |
| 1 1 | 3 1 | 3 | | 0.824827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046867 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032921 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.043320 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033399 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.052142 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045943 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.058751 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030140
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= 0.214797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118997 3.238065
2 0.214797 5.844912
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 -7.612030664526166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8127 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1873 %
||T1||/||T2|| : 9.1229
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 | | 0.831678 |
| 1 1 | 2 1 | 2 | | 0.338588 |
| 1 1 | 3 1 | 3 | | 0.316606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2372 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7628 %
||T1||/||T2|| : 7.4650
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 | | -0.256038 |
| 1 1 | 2 1 | 2 | | 0.798353 |
| 1 1 | 3 1 | 3 | | -0.366611 |
| 1 1 | 6 1 | 6 | | -0.329215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.061959 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.036889 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027022 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036398 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042588 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045836 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.029684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026554
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118997 3.238065
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 -7.707830532575026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8127 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1873 %
||T1||/||T2|| : 9.1229
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 | | 0.831678 |
| 1 1 | 2 1 | 2 | | 0.338588 |
| 1 1 | 3 1 | 3 | | 0.316606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034116 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037015 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048693 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.022485 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046955 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
*******************************************************************************
--------------------------
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= 0.339100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1737540941 4.7280894139
2 0.2630112432 7.1568999898
3 0.3391000478 9.2273816873
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.653073148441661
@@ 2 2 -7.563815999406637
@@ 2 3 -7.487727194753993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 2 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 2 1 | 2 1 | 2 | | 0.732130 |
| 2 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4709 %
Double Excitation Contribution : 9.5291 %
||T1||/||T2|| : 3.0813
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 | | 0.933881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
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= 0.339100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173754 4.728089
2 0.263011 7.156900
3 0.339100 9.227382
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 -7.487727194753992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 2 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 2 1 | 2 1 | 2 | | 0.732130 |
| 2 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4709 %
Double Excitation Contribution : 9.5291 %
||T1||/||T2|| : 3.0813
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 | | 0.933881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
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= 0.263011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173754 4.728089
2 0.263011 7.156900
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 -7.563815999406637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 2 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 2 1 | 2 1 | 2 | | 0.732130 |
| 2 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173754 4.728089
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 -7.653073148441662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 2 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
*******************************************************************************
--------------------------
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= 0.325487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523262303 4.1450075773
2 0.2534715942 6.8973129358
3 0.3254869859 8.8569514283
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.674501012313606
@@ 2 2 -7.573355648397880
@@ 2 3 -7.501340256700987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 2 1 | 2 1 | 2 | | -0.631421 |
| 2 1 | 3 1 | 3 | | 0.252604 |
| 2 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 2 1 | 2 1 | 2 | | 0.619275 |
| 2 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1273 %
||T1||/||T2|| : 6.7829
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 | | 0.317253 |
| 2 1 | 3 1 | 3 | | 0.924282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
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= 0.325487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152326 4.145008
2 0.253472 6.897313
3 0.325487 8.856951
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 -7.501340256700987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 2 1 | 2 1 | 2 | | -0.631421 |
| 2 1 | 3 1 | 3 | | 0.252604 |
| 2 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 2 1 | 2 1 | 2 | | 0.619275 |
| 2 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1273 %
||T1||/||T2|| : 6.7829
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 | | 0.317253 |
| 2 1 | 3 1 | 3 | | 0.924282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
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= 0.253472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152326 4.145008
2 0.253472 6.897313
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 -7.573355648397880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 2 1 | 2 1 | 2 | | -0.631421 |
| 2 1 | 3 1 | 3 | | 0.252604 |
| 2 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 2 1 | 2 1 | 2 | | 0.619275 |
| 2 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152326 4.145008
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 -7.674501012313607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 2 1 | 2 1 | 2 | | -0.631421 |
| 2 1 | 3 1 | 3 | | 0.252604 |
| 2 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
*******************************************************************************
--------------------------
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= 0.339100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1737540941 4.7280894139
2 0.2630112432 7.1568999898
3 0.3391000478 9.2273816873
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.653073148441661
@@ 3 2 -7.563815999406639
@@ 3 3 -7.487727194753994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 3 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 3 1 | 2 1 | 2 | | 0.732130 |
| 3 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4709 %
Double Excitation Contribution : 9.5291 %
||T1||/||T2|| : 3.0813
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 | | 0.933881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
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= 0.339100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173754 4.728089
2 0.263011 7.156900
3 0.339100 9.227382
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 -7.487727194753994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 3 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 3 1 | 2 1 | 2 | | 0.732130 |
| 3 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4709 %
Double Excitation Contribution : 9.5291 %
||T1||/||T2|| : 3.0813
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 | | 0.933881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.100398 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.128598 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.102950 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.158657 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.120605 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.068223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
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= 0.263011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173754 4.728089
2 0.263011 7.156900
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 -7.563815999406639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 3 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0778 %
Double Excitation Contribution : 8.9222 %
||T1||/||T2|| : 3.1950
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 | | 0.569890 |
| 3 1 | 2 1 | 2 | | 0.732130 |
| 3 1 | 4 1 | 4 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063531 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080443 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060624 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.095269 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073102 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085972 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.092131 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088723 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.103983 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059740
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173754 4.728089
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 -7.653073148441661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3887 %
Double Excitation Contribution : 9.6113 %
||T1||/||T2|| : 3.0667
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 | | 0.759123 |
| 3 1 | 2 1 | 2 | | -0.542829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092141 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.103781 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091068 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.115752 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098739 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.071996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.074768 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.071916 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.076167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190146
Printed all double excitations greater than 0.062004
*******************************************************************************
--------------------------
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= 0.325487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523262303 4.1450075773
2 0.2534715942 6.8973129358
3 0.3254869859 8.8569514283
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.674501012313606
@@ 3 2 -7.573355648397881
@@ 3 3 -7.501340256700988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 3 1 | 2 1 | 2 | | -0.631421 |
| 3 1 | 3 1 | 3 | | 0.252604 |
| 3 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 3 1 | 2 1 | 2 | | 0.619275 |
| 3 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1273 %
||T1||/||T2|| : 6.7829
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 | | 0.317253 |
| 3 1 | 3 1 | 3 | | 0.924282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
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= 0.325487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152326 4.145008
2 0.253472 6.897313
3 0.325487 8.856951
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 -7.501340256700989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 3 1 | 2 1 | 2 | | -0.631421 |
| 3 1 | 3 1 | 3 | | 0.252604 |
| 3 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 3 1 | 2 1 | 2 | | 0.619275 |
| 3 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8727 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1273 %
||T1||/||T2|| : 6.7829
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 | | 0.317253 |
| 3 1 | 3 1 | 3 | | 0.924282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.030202 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.053503 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047878 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.061594 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029170
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= 0.253472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152326 4.145008
2 0.253472 6.897313
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 -7.573355648397881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 3 1 | 2 1 | 2 | | -0.631421 |
| 3 1 | 3 1 | 3 | | 0.252604 |
| 3 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8017 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1983 %
||T1||/||T2|| : 6.6701
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 | | 0.704068 |
| 3 1 | 2 1 | 2 | | 0.619275 |
| 3 1 | 4 1 | 4 | | 0.245943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042021 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049444 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042185 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.059694 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031856 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037978 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030009 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029653
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152326 4.145008
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 -7.674501012313606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5871 %
||T1||/||T2|| : 7.8745
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 | | 0.683023 |
| 3 1 | 2 1 | 2 | | -0.631421 |
| 3 1 | 3 1 | 3 | | 0.252604 |
| 3 1 | 4 1 | 4 | | -0.213899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034278 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041057 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034286 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039590 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027136 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032800 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027583 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036282 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
*******************************************************************************
--------------------------
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= 0.688774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3348274115 9.1111173373
2 0.5565377120 15.1441615094
3 0.6887741790 18.7424988194
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.491999831126227
@@ 4 2 -7.270289530559230
@@ 4 3 -7.138053063561719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3214 %
Double Excitation Contribution : 9.6786 %
||T1||/||T2|| : 3.0548
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 | | 0.945980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190075
Printed all double excitations greater than 0.062221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7421 %
Double Excitation Contribution : 97.2579 %
||T1||/||T2|| : 0.1679
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 | | -0.064593 |
| 4 1 | 2 1 | 2 | | -0.062320 |
| 4 1 | 3 1 | 3 | | -0.138896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7967
Printed all single excitations greater than 0.033118
Printed all double excitations greater than 0.197239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7263 %
Double Excitation Contribution : 94.2737 %
||T1||/||T2|| : 0.2465
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 | | 0.125404 |
| 4 1 | 3 1 | 3 | | 0.199762 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.461885 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.248993 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.248940 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.421703 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.234870 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.234873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8253
Printed all single excitations greater than 0.047859
Printed all double excitations greater than 0.194189
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= 0.688774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334827 9.111117
2 0.556538 15.144162
3 0.688774 18.742499
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 -7.138053063561719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3214 %
Double Excitation Contribution : 9.6786 %
||T1||/||T2|| : 3.0548
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 | | 0.945980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190075
Printed all double excitations greater than 0.062221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7421 %
Double Excitation Contribution : 97.2579 %
||T1||/||T2|| : 0.1679
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 | | -0.064593 |
| 4 1 | 2 1 | 2 | | -0.062320 |
| 4 1 | 3 1 | 3 | | -0.138896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7967
Printed all single excitations greater than 0.033118
Printed all double excitations greater than 0.197239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7263 %
Double Excitation Contribution : 94.2737 %
||T1||/||T2|| : 0.2465
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 | | 0.125404 |
| 4 1 | 3 1 | 3 | | 0.199762 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.461885 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.248993 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.248940 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.421703 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.234870 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.234873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8253
Printed all single excitations greater than 0.047859
Printed all double excitations greater than 0.194189
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= 0.556538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334827 9.111117
2 0.556538 15.144162
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 -7.270289530559230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3214 %
Double Excitation Contribution : 9.6786 %
||T1||/||T2|| : 3.0548
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 | | 0.945980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190075
Printed all double excitations greater than 0.062221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7421 %
Double Excitation Contribution : 97.2579 %
||T1||/||T2|| : 0.1679
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 | | -0.064593 |
| 4 1 | 2 1 | 2 | | -0.062320 |
| 4 1 | 3 1 | 3 | | -0.138896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.275680 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356098 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356099 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.410882 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.233474 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.233474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7967
Printed all single excitations greater than 0.033118
Printed all double excitations greater than 0.197239
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334827 9.111117
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 -7.491999831126227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3214 %
Double Excitation Contribution : 9.6786 %
||T1||/||T2|| : 3.0548
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 | | 0.945980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106663 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.124073 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.107345 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.141288 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190075
Printed all double excitations greater than 0.062221
*******************************************************************************
--------------------------
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= 0.673599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3350226832 9.1164309521
2 0.5473880091 14.8951854266
3 0.6735992235 18.3295672750
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.491804559370339
@@ 4 2 -7.279439233523301
@@ 4 3 -7.153228019058640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2703 %
||T1||/||T2|| : 6.5611
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 | | 0.983604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8952 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 | -0.276989 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
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 : 18.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6647 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3353 %
||T1||/||T2|| : 0.0818
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 | | -0.017705 |
| 4 1 | 2 1 | 2 | | 0.064761 |
| 4 1 | 3 1 | 3 | | 0.046194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503129 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.257338 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.358170 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503129 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.257338 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.358170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.016306
Printed all double excitations greater than 0.199334
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= 0.673599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335023 9.116431
2 0.547388 14.895185
3 0.673599 18.329567
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 -7.153228019058639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2703 %
||T1||/||T2|| : 6.5611
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 | | 0.983604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8952 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 | -0.276989 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
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 : 18.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6647 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3353 %
||T1||/||T2|| : 0.0818
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 | | -0.017705 |
| 4 1 | 2 1 | 2 | | 0.064761 |
| 4 1 | 3 1 | 3 | | 0.046194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503129 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.257338 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.358170 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503129 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.257338 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.358170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.016306
Printed all double excitations greater than 0.199334
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= 0.547388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335023 9.116431
2 0.547388 14.895185
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 -7.279439233523301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2703 %
||T1||/||T2|| : 6.5611
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 | | 0.983604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8952 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 | -0.276989 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361900 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.203812 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361900 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.429456 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.247346 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.203812 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.247346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
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= 0.335023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335023 9.116431
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 -7.491804559370339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7297 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2703 %
||T1||/||T2|| : 6.5611
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 | | 0.983604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054757 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.063751 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.054435 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.072833 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061902 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.031523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030135
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7882633416
Total MP2 energy: -7.8176881548
Total CC2 energy: -7.8177468761
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1408794 | 3.83352 | 30919.455 | 96.66 |
| ^1A1 | 2 | 0.2431539 | 6.61655 | 53366.105 | 95.94 |
| ^1A1 | 3 | 0.2623313 | 7.13840 | 57575.062 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1207751 | 3.28646 | 26507.059 | 99.53 |
| ^3A1 | 2 | 0.2187996 | 5.95384 | 48020.958 | 99.26 |
| ^3A1 | 3 | 0.2620911 | 7.13186 | 57522.352 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1826614 | 4.97047 | 40089.543 | 95.67 |
| ^1B1 | 2 | 0.2694318 | 7.33161 | 59133.440 | 95.62 |
| ^1B1 | 3 | 0.3492779 | 9.50433 | 76657.632 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1564321 | 4.25674 | 34332.886 | 99.50 |
| ^3B1 | 2 | 0.2585376 | 7.03517 | 56742.438 | 98.94 |
| ^3B1 | 3 | 0.3328440 | 9.05715 | 73050.812 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1826614 | 4.97047 | 40089.543 | 95.67 |
| ^1B2 | 2 | 0.2694318 | 7.33161 | 59133.440 | 95.62 |
| ^1B2 | 3 | 0.3492779 | 9.50433 | 76657.632 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1564321 | 4.25674 | 34332.886 | 99.50 |
| ^3B2 | 2 | 0.2585376 | 7.03517 | 56742.438 | 98.94 |
| ^3B2 | 3 | 0.3328440 | 9.05715 | 73050.812 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3435519 | 9.34852 | 75400.932 | 95.50 |
| ^1A2 | 2 | 0.7060867 | 19.21360 | 154968.112 | 0.06 |
| ^1A2 | 3 | 0.7733300 | 21.04338 | 169726.321 | 85.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3440521 | 9.36213 | 75510.713 | 99.20 |
| ^3A2 | 2 | 0.7058918 | 19.20829 | 154925.336 | 0.00 |
| ^3A2 | 3 | 0.7720251 | 21.00787 | 169439.926 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6768674735
2 ^1A1 -7.5745930066
3 ^1A1 -7.5554155888
1 ^3A1 -7.6969718254
2 ^3A1 -7.5989472906
3 ^3A1 -7.5556557547
1 ^1B1 -7.6350854775
2 ^1B1 -7.5483150957
3 ^1B1 -7.4684690038
1 ^3B1 -7.6613147363
2 ^3B1 -7.5592093025
3 ^3B1 -7.4849028820
1 ^1B2 -7.6350854775
2 ^1B2 -7.5483150957
3 ^1B2 -7.4684690038
1 ^3B2 -7.6613147363
2 ^3B2 -7.5592093025
3 ^3B2 -7.4849028820
1 ^1A2 -7.4741949468
2 ^1A2 -7.1116601973
3 ^1A2 -7.0444168494
1 ^3A2 -7.4736947513
2 ^3A2 -7.1118550993
3 ^3A2 -7.0457217603
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8177468761
Total CCSD energy: -7.8268272439
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1324815 | 3.60501 | 29076.334 | 91.33 |
| ^1A1 | 2 | 0.2347179 | 6.38700 | 51514.628 | 91.00 |
| ^1A1 | 3 | 0.2568115 | 6.98820 | 56363.612 | 91.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1189967 | 3.23807 | 26116.759 | 98.81 |
| ^3A1 | 2 | 0.2147966 | 5.84491 | 47142.399 | 98.24 |
| ^3A1 | 3 | 0.2560828 | 6.96837 | 56203.685 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 |
| ^1B1 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 |
| ^1B1 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 |
| ^3B1 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 |
| ^3B1 | 3 | 0.3254870 | 8.85695 | 71436.135 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 |
| ^1B2 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 |
| ^1B2 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 |
| ^3B2 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 |
| ^3B2 | 3 | 0.3254870 | 8.85695 | 71436.135 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3348274 | 9.11112 | 73486.122 | 90.32 |
| ^1A2 | 2 | 0.5565377 | 15.14416 | 122145.908 | 2.74 |
| ^1A2 | 3 | 0.6887742 | 18.74250 | 151168.458 | 5.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3350227 | 9.11643 | 73528.979 | 97.73 |
| ^3A2 | 2 | 0.5473880 | 14.89519 | 120137.781 | 0.00 |
| ^3A2 | 3 | 0.6735992 | 18.32957 | 147837.940 | 0.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6943457171
2 ^1A1 -7.5921093250
3 ^1A1 -7.5700157279
1 ^3A1 -7.7078305321
2 ^3A1 -7.6120306674
3 ^3A1 -7.5707444119
1 ^1B1 -7.6530731496
2 ^1B1 -7.5638160005
3 ^1B1 -7.4877271958
1 ^3B1 -7.6745010144
2 ^3B1 -7.5733556515
3 ^3B1 -7.5013402598
1 ^1B2 -7.6530731496
2 ^1B2 -7.5638160005
3 ^1B2 -7.4877271958
1 ^3B2 -7.6745010144
2 ^3B2 -7.5733556515
3 ^3B2 -7.5013402598
1 ^1A2 -7.4919998322
2 ^1A2 -7.2702895306
3 ^1A2 -7.1380530636
1 ^3A2 -7.4918045625
2 ^3A2 -7.2794392335
3 ^3A2 -7.1532280191
Total SCF energy: -7.7882633416
Total RSTAR energy: -7.8268272439
Total CC3 energy: -7.8268272426
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1324815 | 3.60501 | 29076.335 | 91.33 |
| ^1A1 | 2 | 0.2347179 | 6.38700 | 51514.628 | 91.00 |
| ^1A1 | 3 | 0.2568115 | 6.98820 | 56363.612 | 91.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1189967 | 3.23807 | 26116.759 | 98.81 |
| ^3A1 | 2 | 0.2147966 | 5.84491 | 47142.399 | 98.24 |
| ^3A1 | 3 | 0.2560828 | 6.96837 | 56203.685 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 |
| ^1B1 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 |
| ^1B1 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 |
| ^3B1 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 |
| ^3B1 | 3 | 0.3254870 | 8.85695 | 71436.136 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1737541 | 4.72809 | 38134.615 | 90.39 |
| ^1B2 | 2 | 0.2630112 | 7.15690 | 57724.295 | 91.08 |
| ^1B2 | 3 | 0.3391000 | 9.22738 | 74423.857 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1523262 | 4.14501 | 33431.743 | 98.41 |
| ^3B2 | 2 | 0.2534716 | 6.89731 | 55630.584 | 97.80 |
| ^3B2 | 3 | 0.3254870 | 8.85695 | 71436.136 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3348274 | 9.11112 | 73486.122 | 90.32 |
| ^1A2 | 2 | 0.5565377 | 15.14416 | 122145.908 | 2.74 |
| ^1A2 | 3 | 0.6887742 | 18.74250 | 151168.458 | 5.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3350227 | 9.11643 | 73528.979 | 97.73 |
| ^3A2 | 2 | 0.5473880 | 14.89519 | 120137.780 | 0.00 |
| ^3A2 | 3 | 0.6735992 | 18.32957 | 147837.940 | 0.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6943457135
2 ^1A1 -7.5921093226
3 ^1A1 -7.5700157262
1 ^3A1 -7.7078305326
2 ^3A1 -7.6120306645
3 ^3A1 -7.5707444087
1 ^1B1 -7.6530731484
2 ^1B1 -7.5638159994
3 ^1B1 -7.4877271948
1 ^3B1 -7.6745010123
2 ^3B1 -7.5733556484
3 ^3B1 -7.5013402567
1 ^1B2 -7.6530731484
2 ^1B2 -7.5638159994
3 ^1B2 -7.4877271948
1 ^3B2 -7.6745010123
2 ^3B2 -7.5733556484
3 ^3B2 -7.5013402567
1 ^1A2 -7.4919998311
2 ^1A2 -7.2702895306
3 ^1A2 -7.1380530636
1 ^3A2 -7.4918045594
2 ^3A2 -7.2794392335
3 ^3A2 -7.1532280191
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 272.078 45.360
Date and time (Linux) : Wed Oct 9 17:26:08 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 33 seconds
Total wall time used in DALTON: 45.47 seconds
Date and time (Linux) : Wed Oct 9 17:26:08 2019
Host name : nazare065.cluster
Reference in New Issue Copy Permalink