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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 17:25:38 2019
Host name : nazare062.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 1.800
*******************************************************************
*********** 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 -0.22608717 Isotope 1
1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.799541 0.000000 1.000000 0.000000
IC 0.799541 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 632086.66 MHz ( 21.084141 cm-1)
@ Nuclear repulsion energy : 1.666666666667 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 0.89565133 2.27651846 7.59364819
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
-2.527582 -0.549509 -0.159752 -0.067156
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 17:25:38 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.82597454265 8.28D-01 -7.83D+00 2 0 0 0
Virial theorem: -V/T = 1.902423
@ MULPOP Li 0.55; H -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.85796527168 1.64D-01 -3.20D-02 2 0 0 0
Virial theorem: -V/T = 1.930908
@ MULPOP Li 0.05; H -0.05;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.86180223903 4.53D-02 -3.84D-03 2 0 0 0
Virial theorem: -V/T = 1.934361
@ MULPOP Li -0.08; H 0.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.86252031342 1.39D-02 -7.18D-04 2 0 0 0
Virial theorem: -V/T = 1.935234
@ MULPOP Li -0.09; H 0.09;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.86263423055 2.88D-03 -1.14D-04 2 0 0 0
Virial theorem: -V/T = 1.935477
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 6 -7.86264000108 4.19D-04 -5.77D-06 2 0 0 0
Virial theorem: -V/T = 1.935527
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 7 -7.86264009720 3.20D-05 -9.61D-08 2 0 0 0
Virial theorem: -V/T = 1.935538
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 8 -7.86264009750 3.17D-06 -3.08D-10 2 0 0 0
Virial theorem: -V/T = 1.935538
@ MULPOP Li -0.09; H 0.09;
-----------------------------------------------------------------------------
@ 9 -7.86264009751 5.46D-07 -3.25D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.862640097507 5.46D-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 -2.43447008 -0.32063662 0.00678704 0.06479163 0.10882434
0.20919484 0.23594546 0.25049425 0.38622816 0.53897532
0.64431848 0.73656895 0.77993400 0.78769381 1.05721052
1.33739274 1.56672274 1.98158003 2.75460787 3.76516996
4.44412574 4.78611952
2 B1 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854
0.73557023 0.76853203 0.95199527 1.66015937 3.76962720
4.67485895
3 B2 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854
0.73557023 0.76853203 0.95199527 1.66015937 3.76962720
4.67485895
4 A2 0.23594546 0.73656895 0.78769381 3.76516996
E(LUMO) : 0.00678704 au (symmetry 1)
- E(HOMO) : -0.32063662 au (symmetry 1)
------------------------------------------
gap : 0.32742366 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.191 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.862640097507
@ Nuclear repulsion: 1.666666666667
@ Electronic energy: -9.529306764174
@ Final gradient norm: 0.000000546227
Date and time (Linux) : Wed Oct 9 17:25:38 2019
Host name : nazare062.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 0.9888 -0.0029 -0.0298 -0.0045 -0.0674 -0.0791 0.0000
2 Li :s -0.0250 1.1908 0.0769 -0.0449 -0.9716 -0.5796 0.0000
3 Li :s -0.0282 -0.1803 -0.2142 -2.0295 -0.8094 0.5161 0.0000
4 Li :s 0.0116 -0.5316 1.1741 1.0343 2.9030 0.9010 -0.0000
5 Li :pz -0.1019 1.3081 -0.3176 -0.5637 1.0640 0.2631 0.0000
6 Li :pz 0.0509 -0.5669 0.1425 -1.3074 0.2321 -0.5391 -0.0000
7 Li :pz 0.0397 -0.5035 -0.4287 1.6500 -0.8531 0.2656 -0.0000
8 Li :dxx 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 0.1258
9 Li :dyy 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 -0.1258
10 Li :dzz 0.0011 0.0283 0.0187 0.0202 0.0885 -0.0253 -0.0000
11 Li :dxx 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 -0.5845
12 Li :dyy 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 0.5845
13 Li :dzz 0.0043 -0.0161 -0.0210 -0.3007 -0.4553 0.6872 -0.0000
14 Li :fxxz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 0.0242
15 Li :fyyz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 -0.0242
16 Li :fzzz 0.0012 0.0027 0.0028 -0.0297 -0.0232 0.1171 0.0000
17 H :s 0.0670 0.8937 -0.1206 -0.0753 0.0819 0.2846 -0.0000
18 H :s -0.0046 -0.2444 0.0018 -0.2708 -0.3312 0.1884 -0.0000
19 H :s -0.0211 -0.2242 -0.1895 2.1063 0.0160 -1.8056 -0.0000
21 H :pz -0.0044 -0.0166 0.0089 0.0269 0.0874 -0.1486 0.0000
24 H :dzz 0.0004 0.0083 -0.0013 0.0090 -0.0001 0.0155 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0564 0.1382 0.1748 -0.0880 -0.0000
2 Li :s 0.3710 -0.4670 0.5877 -0.2822 -0.0000
3 Li :s -7.8329 0.1879 -12.3456 -3.4589 -0.0000
4 Li :s 0.5038 -1.8986 -0.3057 0.5137 0.0000
5 Li :pz 0.1451 -0.5361 -4.6842 -2.5629 -0.0000
6 Li :pz -4.5708 -0.0083 -1.2426 -0.3129 0.0000
7 Li :pz 1.0349 0.3487 2.1930 1.3297 0.0000
8 Li :dxx -0.1195 -0.0286 -0.3318 0.5589 -0.6090
9 Li :dyy -0.1195 -0.0286 -0.3318 0.5589 0.6090
10 Li :dzz 0.0573 -0.3603 0.0536 -0.3601 0.0000
11 Li :dxx 0.4053 0.7382 0.7987 -0.1426 0.3904
12 Li :dyy 0.4053 0.7382 0.7987 -0.1426 -0.3904
13 Li :dzz -1.1451 1.0311 -1.1525 0.2009 0.0000
14 Li :fxxz -0.1101 0.1377 -0.4964 0.0666 0.2764
15 Li :fyyz -0.1101 0.1377 -0.4964 0.0666 -0.2764
16 Li :fzzz -0.1410 0.1029 -0.4150 0.1796 -0.0000
17 H :s 0.7311 -0.4074 0.3538 -0.1080 0.0000
18 H :s -1.2282 1.0712 -1.9406 -0.4914 0.0000
19 H :s 8.9073 -0.8663 15.3940 3.2922 0.0000
20 H :pz -0.0064 0.0149 0.0130 0.0262 0.0000
21 H :pz 0.0542 -0.2144 0.1542 -0.3694 0.0000
22 H :dxx 0.0351 -0.0224 0.0420 0.0429 -0.0032
23 H :dyy 0.0351 -0.0224 0.0420 0.0429 0.0032
24 H :dzz 0.0406 -0.0089 0.0546 0.0593 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000
2 Li :px -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000
3 Li :px 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000
4 Li :dxz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000
5 Li :dxz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000
6 Li :fxxx 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041
7 Li :fxyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124
8 Li :fxzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000
9 H :px 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 0.0000
10 H :px -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000
11 H :dxz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 0.0000
Orbital 8 9 10
1 Li :px -5.3893 7.7218 2.5646
2 Li :px 1.3264 -4.2235 -1.0802
3 Li :px 2.4934 -2.9156 -1.0566
4 Li :dxz 0.1638 1.8395 0.1667
5 Li :dxz -0.0325 -0.4279 -0.1435
6 Li :fxxx 0.4231 -0.1839 -0.1037
7 Li :fxyy 0.4231 -0.1839 -0.1037
8 Li :fxzz 0.4658 0.4772 -0.1737
9 H :px 0.0162 0.1350 -0.4104
10 H :px -0.1961 -2.7268 0.0957
11 H :dxz -0.0144 0.0329 1.0206
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000
2 Li :py -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000
3 Li :py 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000
4 Li :dyz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000
5 Li :dyz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000
6 Li :fxxy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124
7 Li :fyyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041
8 Li :fyzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000
9 H :py 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 -0.0000
10 H :py -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000
11 H :dyz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 -0.0000
Orbital 8 9 10
1 Li :py -5.3893 7.7218 2.5646
2 Li :py 1.3264 -4.2235 -1.0802
3 Li :py 2.4934 -2.9156 -1.0566
4 Li :dyz 0.1638 1.8395 0.1667
5 Li :dyz -0.0325 -0.4279 -0.1435
6 Li :fxxy 0.4231 -0.1839 -0.1037
7 Li :fyyy 0.4231 -0.1839 -0.1037
8 Li :fyzz 0.4658 0.4772 -0.1737
9 H :py 0.0162 0.1350 -0.4104
10 H :py -0.1961 -2.7268 0.0957
11 H :dyz -0.0144 0.0329 1.0206
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2516 -1.2180 -0.8020 -0.2789
2 Li :dxy 1.1690 0.7809 0.4560 0.1215
3 Li :fxyz -0.0483 0.5528 -0.8400 -0.2220
4 H :dxy 0.0081 -0.0065 0.0313 1.0529
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 17:25:38 2019
Host name : nazare062.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 -2.4345
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 : -7.8918586410300247
Iter. 1: Coupled cluster CC2 energy : -7.8918568773047566
Iter. 2: Coupled cluster CC2 energy : -7.8919143295792020
Iter. 3: Coupled cluster CC2 energy : -7.8919163259923586
Iter. 4: Coupled cluster CC2 energy : -7.8919153681572256
Iter. 5: Coupled cluster CC2 energy : -7.8919157703010185
Iter. 6: Coupled cluster CC2 energy : -7.8919157732081633
CC2 energy converged to within 0.10D-07 is -7.891915773208
Final 2-norm of the CC vector function: 3.53413903D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8626400975
Total MP2 energy: -7.8918586410
Total CC2 energy: -7.8919157732
+--------------------------------------------+
! 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 0.1504283081 4.0933624881
2 0.2483519982 6.7580016425
3 0.2698072906 7.3418298462
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.741487465096808
@@ 1 2 -7.643563775000190
@@ 1 3 -7.622108482643292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5572 %
Double Excitation Contribution : 3.4428 %
||T1||/||T2|| : 5.2958
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 | | 0.878214 |
| 1 1 | 2 1 | 2 | | 0.209248 |
| 1 1 | 3 1 | 3 | | -0.356871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068957 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089966 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.070395 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067575 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.058379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0748 %
Double Excitation Contribution : 3.9252 %
||T1||/||T2|| : 4.9474
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 | | 0.908431 |
| 1 1 | 3 1 | 3 | | 0.322326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054995 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.094038 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047209 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.058321 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.098122 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.039990 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9348 %
Double Excitation Contribution : 4.0652 %
||T1||/||T2|| : 4.8579
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 | | 0.420096 |
| 1 1 | 2 1 | 2 | | -0.243923 |
| 1 1 | 3 1 | 3 | | 0.825950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.046538 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076079 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.046655 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077367 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.065176 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.073210 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.059393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040325
--------------------------
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 0.1311486602 3.5687365813
2 0.2244554612 6.1077437938
3 0.2693821803 7.3302620077
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.760767113009452
@@ 1 2 -7.667460311969005
@@ 1 3 -7.622533592899669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5210 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4790 %
||T1||/||T2|| : 14.4146
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 | | 0.829165 |
| 1 1 | 2 1 | 2 | | 0.360505 |
| 1 1 | 3 1 | 3 | | -0.294187 |
| 1 1 | 4 1 | 4 | | -0.205386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024251 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027010 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029009 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014768 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2770 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7230 %
||T1||/||T2|| : 11.7177
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 | | -0.306536 |
| 1 1 | 2 1 | 2 | | 0.785655 |
| 1 1 | 3 1 | 3 | | 0.372643 |
| 1 1 | 6 1 | 6 | | -0.321172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045575 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017500 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020807 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022536 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029824 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9720 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0280 %
||T1||/||T2|| : 9.8122
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 | | 0.440553 |
| 1 1 | 3 1 | 3 | | 0.839520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039019 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028980 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024379 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029103 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039870 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032193 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.035413 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.029169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020278
*******************************************************************************
--------------------------
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 0.1897533360 5.1634509305
2 0.2761440388 7.5142615375
3 0.3551912138 9.6652445857
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.702162437227456
@@ 2 2 -7.615771734391506
@@ 2 3 -7.536724559445630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6881 %
Double Excitation Contribution : 4.3119 %
||T1||/||T2|| : 4.7108
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 | | 0.799615 |
| 2 1 | 2 1 | 2 | | -0.536221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072216 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081974 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068983 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073106 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057701 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046887 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044036 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6961 %
Double Excitation Contribution : 4.3039 %
||T1||/||T2|| : 4.7154
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 | | 0.555006 |
| 2 1 | 2 1 | 2 | | 0.773811 |
| 2 1 | 4 1 | 4 | | 0.212044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053866 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.073126 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.041583 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064277 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060732 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067763 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.064757 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065252 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0886 %
Double Excitation Contribution : 3.9114 %
||T1||/||T2|| : 4.9564
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 | | 0.966184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060282 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084561 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064595 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097735 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.044444 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039555
*******************************************************************************
--------------------------
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 0.1653189866 4.4985584605
2 0.2653676283 7.2210204893
3 0.3380412846 9.1985712752
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.726596786648205
@@ 2 2 -7.626548144953894
@@ 2 3 -7.553874488565405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4885 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5115 %
||T1||/||T2|| : 13.9462
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 | | 0.689781 |
| 2 1 | 2 1 | 2 | | -0.627630 |
| 2 1 | 3 1 | 3 | | 0.266290 |
| 2 1 | 4 1 | 4 | | -0.209982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020780 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027346 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021245 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027541 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021767 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016151 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017094 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0313 %
||T1||/||T2|| : 9.7962
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 | | 0.709415 |
| 2 1 | 2 1 | 2 | | 0.621321 |
| 2 1 | 4 1 | 4 | | 0.236305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033089 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041697 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031321 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040638 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027770 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022492 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.028048 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2385 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7615 %
||T1||/||T2|| : 11.4158
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 | | 0.345024 |
| 2 1 | 3 1 | 3 | | 0.921318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019816 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020385 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032016 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035422 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029379 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031869 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017453
*******************************************************************************
--------------------------
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 0.1897533360 5.1634509305
2 0.2761440388 7.5142615375
3 0.3551912138 9.6652445857
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.702162437227456
@@ 3 2 -7.615771734391507
@@ 3 3 -7.536724559445627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6881 %
Double Excitation Contribution : 4.3119 %
||T1||/||T2|| : 4.7108
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 | | 0.799615 |
| 3 1 | 2 1 | 2 | | -0.536221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072216 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081974 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068983 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.073106 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057701 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046887 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044036 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6961 %
Double Excitation Contribution : 4.3039 %
||T1||/||T2|| : 4.7154
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 | | 0.555006 |
| 3 1 | 2 1 | 2 | | 0.773811 |
| 3 1 | 4 1 | 4 | | 0.212044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053866 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.073126 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.041583 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064277 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060732 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067763 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.064757 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.065252 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0886 %
Double Excitation Contribution : 3.9114 %
||T1||/||T2|| : 4.9564
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 | | 0.966184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060282 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084561 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064595 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097735 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.044444 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039555
*******************************************************************************
--------------------------
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 0.1653189866 4.4985584605
2 0.2653676283 7.2210204893
3 0.3380412846 9.1985712752
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.726596786648204
@@ 3 2 -7.626548144953896
@@ 3 3 -7.553874488565405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4885 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5115 %
||T1||/||T2|| : 13.9462
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 | | 0.689781 |
| 3 1 | 2 1 | 2 | | -0.627630 |
| 3 1 | 3 1 | 3 | | 0.266290 |
| 3 1 | 4 1 | 4 | | -0.209982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020780 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027346 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021245 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027541 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021767 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016151 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017094 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0313 %
||T1||/||T2|| : 9.7962
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 | | 0.709415 |
| 3 1 | 2 1 | 2 | | 0.621321 |
| 3 1 | 4 1 | 4 | | 0.236305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033089 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041697 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031321 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040638 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027770 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022492 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.028048 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2385 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7615 %
||T1||/||T2|| : 11.4158
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 | | 0.345024 |
| 3 1 | 3 1 | 3 | | 0.921318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019816 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020385 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032016 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035422 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029379 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031869 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017453
*******************************************************************************
--------------------------
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 0.3497250193 9.5165018667
2 0.7159628506 19.4823402072
3 0.7830410778 21.3076316196
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.542190753957843
@@ 4 2 -7.175952922628158
@@ 4 3 -7.108874695430736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5951 %
Double Excitation Contribution : 4.4049 %
||T1||/||T2|| : 4.6586
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 | | 0.973944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078355 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.089973 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083026 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.083958 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.067239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0529 %
Double Excitation Contribution : 99.9471 %
||T1||/||T2|| : 0.0230
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 | | 0.022100 |
| 4 1 | 3 1 | 3 | | 0.005729 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004600
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3190 %
Double Excitation Contribution : 13.6810 %
||T1||/||T2|| : 2.5119
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 | | 0.688026 |
| 4 1 | 3 1 | 3 | | 0.618332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185780 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.185801 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.120891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.185816
Printed all double excitations greater than 0.073976
*******************************************************************************
--------------------------
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 0.3502060604 9.5295916624
2 0.7157786291 19.4773272849
3 0.7815278764 21.2664553142
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.541709712800498
@@ 4 2 -7.176137144137413
@@ 4 3 -7.110387896857610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2131 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7869 %
||T1||/||T2|| : 11.2289
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 | | 0.991054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032931 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.040643 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033629 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.040474 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4773 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 : 21.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0619 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9381 %
||T1||/||T2|| : 10.2761
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 | | -0.618077 |
| 4 1 | 3 1 | 3 | | -0.775596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037204 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.037226 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026300 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024376 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | 0.019910 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 167 | -0.019490 |
| 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | 0.019732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019371
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 : -7.8919157732081633
Iter. 1: Coupled cluster CCSD energy : -7.8976407876314951
Iter. 2: Coupled cluster CCSD energy : -7.9004853248224123
Iter. 3: Coupled cluster CCSD energy : -7.9005711427476450
Iter. 4: Coupled cluster CCSD energy : -7.9006155280677293
Iter. 5: Coupled cluster CCSD energy : -7.9006130683412739
Iter. 6: Coupled cluster CCSD energy : -7.9006144142407999
Iter. 7: Coupled cluster CCSD energy : -7.9006171565920038
Iter. 8: Coupled cluster CCSD energy : -7.9006175079433341
Iter. 9: Coupled cluster CCSD energy : -7.9006173778434272
Iter. 10: Coupled cluster CCSD energy : -7.9006173240746680
Iter. 11: Coupled cluster CCSD energy : -7.9006173086239890
Iter. 12: Coupled cluster CCSD energy : -7.9006173218590181
Iter. 13: Coupled cluster CCSD energy : -7.9006173253381418
CCSD energy converged to within 0.10D-07 is -7.900617325338
Final 2-norm of the CC vector function: 9.97418288D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.8919157732
Total CCSD energy: -7.9006173253
+--------------------------------------------+
! 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 0.1419909142 3.8637693203
2 0.2401468885 6.5347292509
3 0.2642646215 7.1910061487
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.758626411150297
@@ 1 2 -7.660470436797207
@@ 1 3 -7.636352703838290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5334 %
Double Excitation Contribution : 8.4666 %
||T1||/||T2|| : 3.2880
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 | | 0.851178 |
| 1 1 | 2 1 | 2 | | 0.213862 |
| 1 1 | 3 1 | 3 | | -0.348441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4576 %
Double Excitation Contribution : 8.5424 %
||T1||/||T2|| : 3.2721
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 | | 0.875237 |
| 1 1 | 3 1 | 3 | | 0.335851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0456 %
Double Excitation Contribution : 7.9544 %
||T1||/||T2|| : 3.4017
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 | | 0.421780 |
| 1 1 | 2 1 | 2 | | -0.254441 |
| 1 1 | 3 1 | 3 | | 0.798063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082583 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.065219 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.101878 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090682 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.111232 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
--------------------------
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 0.1289423252 3.5086991520
2 0.2205478707 6.0014128461
3 0.2635057508 7.1703562267
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.771675000135311
@@ 1 2 -7.680069454646150
@@ 1 3 -7.637111574531794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1905 %
||T1||/||T2|| : 9.1102
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 | | 0.837569 |
| 1 1 | 2 1 | 2 | | 0.337646 |
| 1 1 | 3 1 | 3 | | -0.307143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6618 %
||T1||/||T2|| : 7.6925
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 | | -0.252053 |
| 1 1 | 2 1 | 2 | | 0.802913 |
| 1 1 | 3 1 | 3 | | 0.372698 |
| 1 1 | 6 1 | 6 | | -0.316589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 |
| 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1667 %
||T1||/||T2|| : 6.7196
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 | | 0.444745 |
| 1 1 | 2 1 | 2 | | -0.215234 |
| 1 1 | 3 1 | 3 | | 0.825934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.044547 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040476 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031943 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051165 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045462 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.056869 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029439
*******************************************************************************
--------------------------
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 0.1811035653 4.9280786964
2 0.2697710582 7.3408439146
3 0.3453311889 9.3969396600
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.719513760065227
@@ 2 2 -7.630846267093337
@@ 2 3 -7.555286136467700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 2 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 2 1 | 2 1 | 2 | | 0.742450 |
| 2 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9301 %
Double Excitation Contribution : 9.0699 %
||T1||/||T2|| : 3.1663
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 | | 0.935890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060233
*******************************************************************************
--------------------------
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 0.1608921369 4.3780977522
2 0.2604053560 7.0859901938
3 0.3309454188 9.0054829447
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.739725188486148
@@ 2 2 -7.640211969289884
@@ 2 3 -7.569671906492090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 2 1 | 2 1 | 2 | | -0.621078 |
| 2 1 | 3 1 | 3 | | 0.257005 |
| 2 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 2 1 | 2 1 | 2 | | 0.632366 |
| 2 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0086 %
||T1||/||T2|| : 6.9847
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 | | 0.322891 |
| 2 1 | 3 1 | 3 | | 0.922734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
*******************************************************************************
--------------------------
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 0.1811035653 4.9280786964
2 0.2697710582 7.3408439146
3 0.3453311889 9.3969396600
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.719513760065225
@@ 3 2 -7.630846267093334
@@ 3 3 -7.555286136467700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 3 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 3 1 | 2 1 | 2 | | 0.742450 |
| 3 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9301 %
Double Excitation Contribution : 9.0699 %
||T1||/||T2|| : 3.1663
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 | | 0.935890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060233
*******************************************************************************
--------------------------
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 0.1608921369 4.3780977522
2 0.2604053560 7.0859901938
3 0.3309454188 9.0054829447
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.739725188486148
@@ 3 2 -7.640211969289882
@@ 3 3 -7.569671906492092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 3 1 | 2 1 | 2 | | -0.621078 |
| 3 1 | 3 1 | 3 | | 0.257005 |
| 3 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 3 1 | 2 1 | 2 | | 0.632366 |
| 3 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0086 %
||T1||/||T2|| : 6.9847
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 | | 0.322891 |
| 3 1 | 3 1 | 3 | | 0.922734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
*******************************************************************************
--------------------------
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 0.3413683412 9.2891050903
2 0.5804908003 15.7959581976
3 0.7099263830 19.3180795680
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.559248984107438
@@ 4 2 -7.320126525026179
@@ 4 3 -7.190690942359567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8203 %
Double Excitation Contribution : 9.1797 %
||T1||/||T2|| : 3.1454
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 | | 0.948753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8468 %
Double Excitation Contribution : 97.1532 %
||T1||/||T2|| : 0.1712
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 | | -0.057878 |
| 4 1 | 2 1 | 2 | | -0.055975 |
| 4 1 | 3 1 | 3 | | -0.148063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
Printed all single excitations greater than 0.033745
Printed all double excitations greater than 0.197133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5325 %
Double Excitation Contribution : 92.4675 %
||T1||/||T2|| : 0.2854
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 | | 0.132212 |
| 4 1 | 3 1 | 3 | | 0.236573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.466618 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.241005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.240950 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.414662 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.203424 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.222619 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.203419 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.222621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8724
Printed all single excitations greater than 0.054891
Printed all double excitations greater than 0.192320
*******************************************************************************
--------------------------
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 0.3414107336 9.2902586451
2 0.5719574813 15.5637547765
3 0.6956120120 18.9285657204
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.559206591749096
@@ 4 2 -7.328659844000084
@@ 4 3 -7.205005313308126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
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 | | 0.984280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5638 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 | -0.287685 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8641
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 : 18.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8158 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1842 %
||T1||/||T2|| : 0.0907
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 | | 0.069583 |
| 4 1 | 3 1 | 3 | | 0.054847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.505012 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274598 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.342486 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.505012 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.274598 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.342486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.018064
Printed all double excitations greater than 0.199183
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 : -7.9006173253381418
Iter. 1: Coupled cluster CC3 energy : -7.9006173242481692
CC3 energy converged to within 0.10D-07 is -7.900617324248
Final 2-norm of the CC vector function: 4.86373851D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.9006173253
Total CC3 energy: -7.9006173242
+--------------------------------------------+
! 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= 0.264265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1419909159 3.8637693663
2 0.2401468894 6.5347292737
3 0.2642646217 7.1910061551
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.758626408369906
@@ 1 2 -7.660470434871181
@@ 1 3 -7.636352702514306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5334 %
Double Excitation Contribution : 8.4666 %
||T1||/||T2|| : 3.2880
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 | | 0.851178 |
| 1 1 | 2 1 | 2 | | 0.213862 |
| 1 1 | 3 1 | 3 | | -0.348441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4576 %
Double Excitation Contribution : 8.5424 %
||T1||/||T2|| : 3.2721
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 | | 0.875237 |
| 1 1 | 3 1 | 3 | | 0.335851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0456 %
Double Excitation Contribution : 7.9544 %
||T1||/||T2|| : 3.4017
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 | | 0.421780 |
| 1 1 | 2 1 | 2 | | -0.254441 |
| 1 1 | 3 1 | 3 | | 0.798063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082583 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.065219 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.101878 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090682 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.111232 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
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= 0.264265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141991 3.863769
2 0.240147 6.534729
3 0.264265 7.191006
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 -7.636352702514305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5334 %
Double Excitation Contribution : 8.4666 %
||T1||/||T2|| : 3.2880
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 | | 0.851178 |
| 1 1 | 2 1 | 2 | | 0.213862 |
| 1 1 | 3 1 | 3 | | -0.348441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4576 %
Double Excitation Contribution : 8.5424 %
||T1||/||T2|| : 3.2721
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 | | 0.875237 |
| 1 1 | 3 1 | 3 | | 0.335851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0456 %
Double Excitation Contribution : 7.9544 %
||T1||/||T2|| : 3.4017
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 | | 0.421780 |
| 1 1 | 2 1 | 2 | | -0.254441 |
| 1 1 | 3 1 | 3 | | 0.798063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082583 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.065219 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.101878 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090682 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.111232 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
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= 0.240147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141991 3.863769
2 0.240147 6.534729
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 -7.660470434871181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5334 %
Double Excitation Contribution : 8.4666 %
||T1||/||T2|| : 3.2880
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 | | 0.851178 |
| 1 1 | 2 1 | 2 | | 0.213862 |
| 1 1 | 3 1 | 3 | | -0.348441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4576 %
Double Excitation Contribution : 8.5424 %
||T1||/||T2|| : 3.2721
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 | | 0.875237 |
| 1 1 | 3 1 | 3 | | 0.335851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079890 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.115078 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090875 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.152860 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.104579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058455
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141991 3.863769
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 -7.758626408369905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5334 %
Double Excitation Contribution : 8.4666 %
||T1||/||T2|| : 3.2880
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 | | 0.851178 |
| 1 1 | 2 1 | 2 | | 0.213862 |
| 1 1 | 3 1 | 3 | | -0.348441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089415 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127673 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107868 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.118125 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058195
--------------------------
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= 0.263506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289423239 3.5086991159
2 0.2205478717 6.0014128725
3 0.2635057522 7.1703562634
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.771675000374220
@@ 1 2 -7.680069452585997
@@ 1 3 -7.637111572093673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1905 %
||T1||/||T2|| : 9.1102
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 | | 0.837569 |
| 1 1 | 2 1 | 2 | | 0.337646 |
| 1 1 | 3 1 | 3 | | -0.307143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6618 %
||T1||/||T2|| : 7.6925
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 | | -0.252053 |
| 1 1 | 2 1 | 2 | | 0.802913 |
| 1 1 | 3 1 | 3 | | 0.372698 |
| 1 1 | 6 1 | 6 | | -0.316589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 |
| 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1667 %
||T1||/||T2|| : 6.7196
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 | | 0.444745 |
| 1 1 | 2 1 | 2 | | -0.215234 |
| 1 1 | 3 1 | 3 | | 0.825934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.044547 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040476 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031943 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051165 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045462 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.056869 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029439
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= 0.263506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128942 3.508699
2 0.220548 6.001413
3 0.263506 7.170356
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 -7.637111572093675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1905 %
||T1||/||T2|| : 9.1102
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 | | 0.837569 |
| 1 1 | 2 1 | 2 | | 0.337646 |
| 1 1 | 3 1 | 3 | | -0.307143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6618 %
||T1||/||T2|| : 7.6925
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 | | -0.252053 |
| 1 1 | 2 1 | 2 | | 0.802913 |
| 1 1 | 3 1 | 3 | | 0.372698 |
| 1 1 | 6 1 | 6 | | -0.316589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 |
| 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1667 %
||T1||/||T2|| : 6.7196
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 | | 0.444745 |
| 1 1 | 2 1 | 2 | | -0.215234 |
| 1 1 | 3 1 | 3 | | 0.825934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042455 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.044547 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032102 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040476 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031943 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051165 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045462 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.056869 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029439
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= 0.220548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128942 3.508699
2 0.220548 6.001413
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 -7.680069452585997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1905 %
||T1||/||T2|| : 9.1102
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 | | 0.837569 |
| 1 1 | 2 1 | 2 | | 0.337646 |
| 1 1 | 3 1 | 3 | | -0.307143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6618 %
||T1||/||T2|| : 7.6925
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 | | -0.252053 |
| 1 1 | 2 1 | 2 | | 0.802913 |
| 1 1 | 3 1 | 3 | | 0.372698 |
| 1 1 | 6 1 | 6 | | -0.316589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.059126 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026003 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035732 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041875 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045260 |
| 1 1 1 1 | 11 2 1 1 | 11 2 | (-) 57 | -0.025983 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025782
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128942 3.508699
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 -7.771675000374220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1905 %
||T1||/||T2|| : 9.1102
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 | | 0.837569 |
| 1 1 | 2 1 | 2 | | 0.337646 |
| 1 1 | 3 1 | 3 | | -0.307143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034478 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037276 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048393 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047666 |
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | -0.023929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
*******************************************************************************
--------------------------
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= 0.345331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811035652 4.9280786937
2 0.2697710581 7.3408439102
3 0.3453311887 9.3969396542
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.719513759077205
@@ 2 2 -7.630846266165267
@@ 2 3 -7.555286135591968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 2 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 2 1 | 2 1 | 2 | | 0.742450 |
| 2 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9301 %
Double Excitation Contribution : 9.0699 %
||T1||/||T2|| : 3.1663
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 | | 0.935890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060233
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= 0.345331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181104 4.928079
2 0.269771 7.340844
3 0.345331 9.396940
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 -7.555286135591969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 2 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 2 1 | 2 1 | 2 | | 0.742450 |
| 2 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9301 %
Double Excitation Contribution : 9.0699 %
||T1||/||T2|| : 3.1663
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 | | 0.935890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 |
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060233
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= 0.269771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181104 4.928079
2 0.269771 7.340844
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 -7.630846266165267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 2 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 2 1 | 2 1 | 2 | | 0.742450 |
| 2 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181104 4.928079
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 -7.719513759077204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 2 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
*******************************************************************************
--------------------------
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= 0.330945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608921374 4.3780977679
2 0.2604053573 7.0859902280
3 0.3309454201 9.0054829794
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.739725186821594
@@ 2 2 -7.640211966942651
@@ 2 3 -7.569671904128696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 2 1 | 2 1 | 2 | | -0.621078 |
| 2 1 | 3 1 | 3 | | 0.257005 |
| 2 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 2 1 | 2 1 | 2 | | 0.632366 |
| 2 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0086 %
||T1||/||T2|| : 6.9847
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 | | 0.322891 |
| 2 1 | 3 1 | 3 | | 0.922734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
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= 0.330945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160892 4.378098
2 0.260405 7.085990
3 0.330945 9.005483
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 -7.569671904128696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 2 1 | 2 1 | 2 | | -0.621078 |
| 2 1 | 3 1 | 3 | | 0.257005 |
| 2 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 2 1 | 2 1 | 2 | | 0.632366 |
| 2 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0086 %
||T1||/||T2|| : 6.9847
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 | | 0.322891 |
| 2 1 | 3 1 | 3 | | 0.922734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
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= 0.260405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160892 4.378098
2 0.260405 7.085990
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 -7.640211966942651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 2 1 | 2 1 | 2 | | -0.621078 |
| 2 1 | 3 1 | 3 | | 0.257005 |
| 2 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 2 1 | 2 1 | 2 | | 0.632366 |
| 2 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160892 4.378098
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 -7.739725186821594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 2 1 | 2 1 | 2 | | -0.621078 |
| 2 1 | 3 1 | 3 | | 0.257005 |
| 2 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
*******************************************************************************
--------------------------
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= 0.345331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811035652 4.9280786937
2 0.2697710581 7.3408439102
3 0.3453311887 9.3969396542
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.719513759077204
@@ 3 2 -7.630846266165268
@@ 3 3 -7.555286135591969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 3 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 3 1 | 2 1 | 2 | | 0.742450 |
| 3 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9301 %
Double Excitation Contribution : 9.0699 %
||T1||/||T2|| : 3.1663
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 | | 0.935890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060233
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= 0.345331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181104 4.928079
2 0.269771 7.340844
3 0.345331 9.396940
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 -7.555286135591969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 3 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 3 1 | 2 1 | 2 | | 0.742450 |
| 3 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9301 %
Double Excitation Contribution : 9.0699 %
||T1||/||T2|| : 3.1663
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 | | 0.935890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094629 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.125411 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100996 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.153321 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.118476 |
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060233
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= 0.269771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181104 4.928079
2 0.269771 7.340844
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 -7.630846266165268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 3 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4486 %
Double Excitation Contribution : 8.5514 %
||T1||/||T2|| : 3.2702
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 | | 0.561050 |
| 3 1 | 2 1 | 2 | | 0.742450 |
| 3 1 | 4 1 | 4 | | 0.206885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059205 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077263 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.090081 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.083160 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091652 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089207 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.102038 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181104 4.928079
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 -7.719513759077204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7872 %
Double Excitation Contribution : 9.2128 %
||T1||/||T2|| : 3.1392
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 | | 0.768479 |
| 3 1 | 2 1 | 2 | | -0.533814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088621 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102669 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090727 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.112989 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098708 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067613 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072015 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070333 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.072477 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060705
*******************************************************************************
--------------------------
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= 0.330945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608921374 4.3780977679
2 0.2604053573 7.0859902280
3 0.3309454201 9.0054829794
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.739725186821592
@@ 3 2 -7.640211966942651
@@ 3 3 -7.569671904128697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 3 1 | 2 1 | 2 | | -0.621078 |
| 3 1 | 3 1 | 3 | | 0.257005 |
| 3 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 3 1 | 2 1 | 2 | | 0.632366 |
| 3 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0086 %
||T1||/||T2|| : 6.9847
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 | | 0.322891 |
| 3 1 | 3 1 | 3 | | 0.922734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
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= 0.330945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160892 4.378098
2 0.260405 7.085990
3 0.330945 9.005483
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 -7.569671904128697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 3 1 | 2 1 | 2 | | -0.621078 |
| 3 1 | 3 1 | 3 | | 0.257005 |
| 3 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 3 1 | 2 1 | 2 | | 0.632366 |
| 3 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0086 %
||T1||/||T2|| : 6.9847
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 | | 0.322891 |
| 3 1 | 3 1 | 3 | | 0.922734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029725 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.050614 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055104 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046760 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.058504 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
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= 0.260405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160892 4.378098
2 0.260405 7.085990
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 -7.640211966942650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 3 1 | 2 1 | 2 | | -0.621078 |
| 3 1 | 3 1 | 3 | | 0.257005 |
| 3 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9137 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0863 %
||T1||/||T2|| : 6.8506
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 | | 0.693442 |
| 3 1 | 2 1 | 2 | | 0.632366 |
| 3 1 | 4 1 | 4 | | 0.238701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039132 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047458 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040647 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.056457 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047176 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031355 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038218 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030483 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040154 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028888
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160892 4.378098
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 -7.739725186821592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4456 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5544 %
||T1||/||T2|| : 7.9581
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 | | 0.695206 |
| 3 1 | 2 1 | 2 | | -0.621078 |
| 3 1 | 3 1 | 3 | | 0.257005 |
| 3 1 | 4 1 | 4 | | -0.201182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033511 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041102 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034621 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046566 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040189 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025844 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031828 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027204 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034731 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
*******************************************************************************
--------------------------
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= 0.709926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3413683410 9.2891050847
2 0.5804907992 15.7959581682
3 0.7099263819 19.3180795386
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.559248983225944
@@ 4 2 -7.320126525019604
@@ 4 3 -7.190690942350389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8203 %
Double Excitation Contribution : 9.1797 %
||T1||/||T2|| : 3.1454
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 | | 0.948753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8468 %
Double Excitation Contribution : 97.1532 %
||T1||/||T2|| : 0.1712
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 | | -0.057878 |
| 4 1 | 2 1 | 2 | | -0.055975 |
| 4 1 | 3 1 | 3 | | -0.148063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
Printed all single excitations greater than 0.033745
Printed all double excitations greater than 0.197133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5325 %
Double Excitation Contribution : 92.4675 %
||T1||/||T2|| : 0.2854
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 | | 0.132212 |
| 4 1 | 3 1 | 3 | | 0.236573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.466618 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.241005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.240950 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.414662 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.203424 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.222619 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.203419 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.222621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8724
Printed all single excitations greater than 0.054891
Printed all double excitations greater than 0.192320
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= 0.709926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341368 9.289105
2 0.580491 15.795958
3 0.709926 19.318080
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 -7.190690942350388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8203 %
Double Excitation Contribution : 9.1797 %
||T1||/||T2|| : 3.1454
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 | | 0.948753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8468 %
Double Excitation Contribution : 97.1532 %
||T1||/||T2|| : 0.1712
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 | | -0.057878 |
| 4 1 | 2 1 | 2 | | -0.055975 |
| 4 1 | 3 1 | 3 | | -0.148063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
Printed all single excitations greater than 0.033745
Printed all double excitations greater than 0.197133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5325 %
Double Excitation Contribution : 92.4675 %
||T1||/||T2|| : 0.2854
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 | | 0.132212 |
| 4 1 | 3 1 | 3 | | 0.236573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.466618 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.241005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.240950 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.414662 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.203424 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.222619 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.203419 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.222621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8724
Printed all single excitations greater than 0.054891
Printed all double excitations greater than 0.192320
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= 0.580491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341368 9.289105
2 0.580491 15.795958
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 -7.320126525019604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8203 %
Double Excitation Contribution : 9.1797 %
||T1||/||T2|| : 3.1454
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 | | 0.948753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8468 %
Double Excitation Contribution : 97.1532 %
||T1||/||T2|| : 0.1712
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 | | -0.057878 |
| 4 1 | 2 1 | 2 | | -0.055975 |
| 4 1 | 3 1 | 3 | | -0.148063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.285288 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357947 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.208908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.399172 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.240620 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.208909 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.240620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8535
Printed all single excitations greater than 0.033745
Printed all double excitations greater than 0.197133
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341368 9.289105
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 -7.559248983225944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8203 %
Double Excitation Contribution : 9.1797 %
||T1||/||T2|| : 3.1454
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 | | 0.948753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102173 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.121707 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106441 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.136423 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118054 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | -0.064607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060596
*******************************************************************************
--------------------------
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= 0.695612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3414107348 9.2902586794
2 0.5719574802 15.5637547468
3 0.6956120110 18.9285656911
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.559206589398390
@@ 4 2 -7.328659844000081
@@ 4 3 -7.205005313296608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
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 | | 0.984280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5638 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 | -0.287685 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8641
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 : 18.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8158 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1842 %
||T1||/||T2|| : 0.0907
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 | | 0.069583 |
| 4 1 | 3 1 | 3 | | 0.054847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.505012 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274598 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.342486 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.505012 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.274598 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.342486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.018064
Printed all double excitations greater than 0.199183
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= 0.695612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341411 9.290259
2 0.571957 15.563755
3 0.695612 18.928566
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 -7.205005313296608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
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 | | 0.984280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5638 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 | -0.287685 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8641
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 : 18.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8158 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1842 %
||T1||/||T2|| : 0.0907
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 | | 0.069583 |
| 4 1 | 3 1 | 3 | | 0.054847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.505012 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274598 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.342486 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.505012 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.274598 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.342486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.018064
Printed all double excitations greater than 0.199183
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= 0.571957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341411 9.290259
2 0.571957 15.563755
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 -7.328659844000082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
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 | | 0.984280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5638 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 | -0.287685 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364476 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.217005 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364476 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.417247 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.254821 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.217005 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.254821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8641
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= 0.341411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341411 9.290259
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 -7.559206589398390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8408 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1592 %
||T1||/||T2|| : 6.7316
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 | | 0.984280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.052162 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062286 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053705 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.070060 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061192 |
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | 0.032988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8626400975
Total MP2 energy: -7.8918586410
Total CC2 energy: -7.8919157732
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1504283 | 4.09336 | 33015.197 | 96.56 |
| ^1A1 | 2 | 0.2483520 | 6.75800 | 54506.963 | 96.07 |
| ^1A1 | 3 | 0.2698073 | 7.34183 | 59215.855 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1311487 | 3.56874 | 28783.804 | 99.52 |
| ^3A1 | 2 | 0.2244555 | 6.10774 | 49262.279 | 99.28 |
| ^3A1 | 3 | 0.2693822 | 7.33026 | 59122.554 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1897533 | 5.16345 | 41646.043 | 95.69 |
| ^1B1 | 2 | 0.2761440 | 7.51426 | 60606.611 | 95.70 |
| ^1B1 | 3 | 0.3551912 | 9.66524 | 77955.460 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1653190 | 4.49856 | 36283.323 | 99.49 |
| ^3B1 | 2 | 0.2653676 | 7.22102 | 58241.462 | 98.97 |
| ^3B1 | 3 | 0.3380413 | 9.19857 | 74191.486 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1897533 | 5.16345 | 41646.043 | 95.69 |
| ^1B2 | 2 | 0.2761440 | 7.51426 | 60606.611 | 95.70 |
| ^1B2 | 3 | 0.3551912 | 9.66524 | 77955.460 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1653190 | 4.49856 | 36283.323 | 99.49 |
| ^3B2 | 2 | 0.2653676 | 7.22102 | 58241.462 | 98.97 |
| ^3B2 | 3 | 0.3380413 | 9.19857 | 74191.486 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3497250 | 9.51650 | 76755.769 | 95.60 |
| ^1A2 | 2 | 0.7159629 | 19.48234 | 157135.681 | 0.05 |
| ^1A2 | 3 | 0.7830411 | 21.30763 | 171857.650 | 86.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3502061 | 9.52959 | 76861.345 | 99.21 |
| ^3A2 | 2 | 0.7157786 | 19.47733 | 157095.249 | 0.00 |
| ^3A2 | 3 | 0.7815279 | 21.26646 | 171525.541 | 99.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7414874651
2 ^1A1 -7.6435637750
3 ^1A1 -7.6221084826
1 ^3A1 -7.7607671130
2 ^3A1 -7.6674603120
3 ^3A1 -7.6225335929
1 ^1B1 -7.7021624372
2 ^1B1 -7.6157717344
3 ^1B1 -7.5367245594
1 ^3B1 -7.7265967866
2 ^3B1 -7.6265481450
3 ^3B1 -7.5538744886
1 ^1B2 -7.7021624372
2 ^1B2 -7.6157717344
3 ^1B2 -7.5367245594
1 ^3B2 -7.7265967866
2 ^3B2 -7.6265481450
3 ^3B2 -7.5538744886
1 ^1A2 -7.5421907540
2 ^1A2 -7.1759529226
3 ^1A2 -7.1088746954
1 ^3A2 -7.5417097128
2 ^3A2 -7.1761371441
3 ^3A2 -7.1103878969
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.8919157732
Total CCSD energy: -7.9006173253
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1419909 | 3.86377 | 31163.403 | 91.53 |
| ^1A1 | 2 | 0.2401469 | 6.53473 | 52706.149 | 91.46 |
| ^1A1 | 3 | 0.2642646 | 7.19101 | 57999.380 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1289423 | 3.50870 | 28299.569 | 98.81 |
| ^3A1 | 2 | 0.2205479 | 6.00141 | 48404.662 | 98.34 |
| ^3A1 | 3 | 0.2635058 | 7.17036 | 57832.827 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 |
| ^1B1 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 |
| ^1B1 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 |
| ^3B1 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 |
| ^3B1 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 |
| ^1B2 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 |
| ^1B2 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 |
| ^3B2 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 |
| ^3B2 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3413683 | 9.28911 | 74921.690 | 90.82 |
| ^1A2 | 2 | 0.5804908 | 15.79596 | 127403.003 | 2.85 |
| ^1A2 | 3 | 0.7099264 | 19.31808 | 155810.830 | 7.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3414107 | 9.29026 | 74930.994 | 97.84 |
| ^3A2 | 2 | 0.5719575 | 15.56375 | 125530.156 | 0.00 |
| ^3A2 | 3 | 0.6956120 | 18.92857 | 152669.189 | 0.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7586264112
2 ^1A1 -7.6604704368
3 ^1A1 -7.6363527038
1 ^3A1 -7.7716750001
2 ^3A1 -7.6800694546
3 ^3A1 -7.6371115745
1 ^1B1 -7.7195137601
2 ^1B1 -7.6308462671
3 ^1B1 -7.5552861365
1 ^3B1 -7.7397251885
2 ^3B1 -7.6402119693
3 ^3B1 -7.5696719065
1 ^1B2 -7.7195137601
2 ^1B2 -7.6308462671
3 ^1B2 -7.5552861365
1 ^3B2 -7.7397251885
2 ^3B2 -7.6402119693
3 ^3B2 -7.5696719065
1 ^1A2 -7.5592489841
2 ^1A2 -7.3201265250
3 ^1A2 -7.1906909424
1 ^3A2 -7.5592065917
2 ^3A2 -7.3286598440
3 ^3A2 -7.2050053133
Total SCF energy: -7.8626400975
Total RSTAR energy: -7.9006173253
Total CC3 energy: -7.9006173242
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1419909 | 3.86377 | 31163.404 | 91.53 |
| ^1A1 | 2 | 0.2401469 | 6.53473 | 52706.150 | 91.46 |
| ^1A1 | 3 | 0.2642646 | 7.19101 | 57999.380 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1289423 | 3.50870 | 28299.569 | 98.81 |
| ^3A1 | 2 | 0.2205479 | 6.00141 | 48404.662 | 98.34 |
| ^3A1 | 3 | 0.2635058 | 7.17036 | 57832.827 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 |
| ^1B1 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 |
| ^1B1 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 |
| ^3B1 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 |
| ^3B1 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1811036 | 4.92808 | 39747.638 | 90.79 |
| ^1B2 | 2 | 0.2697711 | 7.34084 | 59207.903 | 91.45 |
| ^1B2 | 3 | 0.3453312 | 9.39694 | 75791.435 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1608921 | 4.37810 | 35311.742 | 98.45 |
| ^3B2 | 2 | 0.2604054 | 7.08599 | 57152.369 | 97.91 |
| ^3B2 | 3 | 0.3309454 | 9.00548 | 72634.123 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3413683 | 9.28911 | 74921.690 | 90.82 |
| ^1A2 | 2 | 0.5804908 | 15.79596 | 127403.003 | 2.85 |
| ^1A2 | 3 | 0.7099264 | 19.31808 | 155810.830 | 7.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3414107 | 9.29026 | 74930.994 | 97.84 |
| ^3A2 | 2 | 0.5719575 | 15.56375 | 125530.156 | 0.00 |
| ^3A2 | 3 | 0.6956120 | 18.92857 | 152669.188 | 0.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7586264084
2 ^1A1 -7.6604704349
3 ^1A1 -7.6363527025
1 ^3A1 -7.7716750004
2 ^3A1 -7.6800694526
3 ^3A1 -7.6371115721
1 ^1B1 -7.7195137591
2 ^1B1 -7.6308462662
3 ^1B1 -7.5552861356
1 ^3B1 -7.7397251868
2 ^3B1 -7.6402119669
3 ^3B1 -7.5696719041
1 ^1B2 -7.7195137591
2 ^1B2 -7.6308462662
3 ^1B2 -7.5552861356
1 ^3B2 -7.7397251868
2 ^3B2 -7.6402119669
3 ^3B2 -7.5696719041
1 ^1A2 -7.5592489832
2 ^1A2 -7.3201265250
3 ^1A2 -7.1906909424
1 ^3A2 -7.5592065894
2 ^3A2 -7.3286598440
3 ^3A2 -7.2050053133
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 276.734 44.590
Date and time (Linux) : Wed Oct 9 17:26:22 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 37 seconds
Total wall time used in DALTON: 44.70 seconds
Date and time (Linux) : Wed Oct 9 17:26:22 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink