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BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:26:08 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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 -0.42705354 Isotope 1
1 : 0.00000000 0.00000000 2.97294646 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 -0.4270535393
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.852682 0.000000 1.000000 0.000000
IC 2.852682 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 177159.24 MHz ( 5.909396 cm-1)
@ Nuclear repulsion energy : 0.882352941176 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.69178584 4.30009042 14.34355770
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 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.07 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
-2.480520 -0.575847 -0.172381 -0.075252
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:26:08 2019
Host name : nazare086.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 0.11 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.92498836491 7.52D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.965453
@ MULPOP Li 0.67; H -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97867687825 1.63D-01 -5.37D-02 2 0 0 0
Virial theorem: -V/T = 2.000713
@ MULPOP Li 0.48; H -0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98296358090 2.51D-02 -4.29D-03 2 0 0 0
Virial theorem: -V/T = 2.007495
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98313027369 4.41D-03 -1.67D-04 2 0 0 0
Virial theorem: -V/T = 2.008073
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98314029454 1.12D-03 -1.00D-05 2 0 0 0
Virial theorem: -V/T = 2.007993
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98314116683 2.61D-04 -8.72D-07 2 0 0 0
Virial theorem: -V/T = 2.007973
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98314120752 3.00D-05 -4.07D-08 2 0 0 0
Virial theorem: -V/T = 2.007967
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98314120793 1.92D-06 -4.10D-10 2 0 0 0
Virial theorem: -V/T = 2.007967
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98314120793 2.61D-07 -1.13D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983141207933 2.61D-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 -2.46413125 -0.29008160 -0.00500074 0.07360298 0.10137297
0.18038330 0.22510627 0.31209350 0.37165225 0.40883356
0.54905239 0.71430387 0.77168538 0.80373317 0.91200333
1.02459934 1.36966528 1.55585579 2.41731158 3.66198873
3.76820712 4.59912792
2 B1 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468
0.74701156 0.75029038 0.93354132 1.26004804 3.75043325
4.29925122
3 B2 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468
0.74701156 0.75029038 0.93354132 1.26004804 3.75043325
4.29925122
4 A2 0.22510627 0.71430387 0.77168538 3.66198873
E(LUMO) : -0.00500074 au (symmetry 1)
- E(HOMO) : -0.29008160 au (symmetry 1)
------------------------------------------
gap : 0.28508086 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.203 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983141207933
@ Nuclear repulsion: 0.882352941176
@ Electronic energy: -8.865494149110
@ Final gradient norm: 0.000000260879
Date and time (Linux) : Wed Oct 9 17:26:08 2019
Host name : nazare086.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 0.9988 -0.0059 0.0235 -0.0024 -0.0760 -0.0381 0.0000
2 Li :s -0.0039 0.5767 -0.2791 -0.2718 -1.0300 -0.6108 0.0000
3 Li :s -0.0012 -0.0666 0.3769 -0.0219 -1.2536 -0.5970 -0.0000
4 Li :s 0.0035 -0.1748 -0.9284 -0.0905 3.1367 0.9070 -0.0000
5 Li :pz -0.0699 0.5240 0.3721 0.1128 0.3305 0.1664 0.0000
6 Li :pz 0.0329 -0.1862 -0.0510 1.0449 0.3278 -1.3773 0.0000
7 Li :pz 0.0276 -0.1772 0.3281 -1.4606 -0.1827 0.4732 -0.0000
8 Li :dxx 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 0.1165
9 Li :dyy 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 -0.1165
10 Li :dzz -0.0028 0.0111 -0.0157 -0.0258 0.0922 -0.0286 -0.0000
11 Li :dxx -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 -0.5789
12 Li :dyy -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 0.5789
13 Li :dzz -0.0006 0.0003 0.0208 0.0431 -0.3422 0.2954 0.0000
14 Li :fxxz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 0.0239
15 Li :fyyz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 -0.0239
16 Li :fzzz 0.0009 0.0011 0.0017 -0.0391 0.0009 0.0464 -0.0000
17 H :s -0.0026 0.6886 0.1210 0.2297 -0.1304 0.3391 -0.0000
18 H :s 0.0112 -0.0626 -0.0054 -0.0779 0.1401 -0.2973 0.0000
19 H :s 0.0038 0.0708 0.0322 0.0886 -0.2330 0.4871 -0.0000
21 H :pz -0.0051 -0.0094 -0.0001 -0.0314 0.0319 -0.0075 0.0000
22 H :dxx -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 -0.0001
23 H :dyy -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 0.0001
24 H :dzz -0.0001 0.0009 0.0001 0.0048 -0.0082 0.0150 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0189 -0.1050 0.1479 -0.0298 0.0000
2 Li :s 0.2971 -0.1226 -0.3717 0.3344 0.0000
3 Li :s 1.2516 -1.5387 0.0322 -0.8215 -0.0000
4 Li :s 0.3849 0.8891 -1.7517 -0.2027 -0.0000
5 Li :pz -1.6679 -2.9492 -1.4411 0.7738 0.0000
6 Li :pz 4.6570 0.7717 1.1789 -1.6832 -0.0000
7 Li :pz -0.1253 0.8547 0.2156 -0.2472 -0.0000
8 Li :dxx 0.0942 0.0787 -0.2271 0.2608 0.6273
9 Li :dyy 0.0942 0.0787 -0.2271 0.2608 -0.6273
10 Li :dzz -0.0844 0.2648 -0.2858 -0.3742 -0.0000
11 Li :dxx -0.4371 -0.0876 0.6732 -0.2180 -0.4060
12 Li :dyy -0.4371 -0.0876 0.6732 -0.2180 0.4060
13 Li :dzz 1.1146 -1.3502 0.4847 -0.1614 0.0000
14 Li :fxxz -0.1149 -0.1279 -0.0750 0.0437 -0.2578
15 Li :fyyz -0.1149 -0.1279 -0.0750 0.0437 0.2578
16 Li :fzzz -0.1014 -0.1427 -0.1055 -0.0060 -0.0000
17 H :s -0.3459 0.3296 0.1089 0.0532 -0.0000
18 H :s 0.4355 -0.4904 -0.4135 -1.5565 0.0000
19 H :s -3.5083 3.3788 1.1584 2.8309 -0.0000
20 H :pz -0.0047 0.0141 0.0211 0.0256 -0.0000
21 H :pz 0.0092 -0.0304 -0.1002 -0.2024 0.0000
22 H :dxx -0.0144 0.0243 0.0211 0.0622 0.0015
23 H :dyy -0.0144 0.0243 0.0211 0.0622 -0.0015
24 H :dzz -0.0137 0.0153 0.0230 0.0728 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551
2 Li :px -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733
3 Li :px 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346
4 Li :dxz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227
5 Li :dxz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464
6 Li :fxxx 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079
7 Li :fxyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079
8 Li :fxzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481
9 H :px -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077
10 H :px 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818
11 H :dxz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253
Orbital 8 9 10
1 Li :px -5.8690 0.0862 -0.2581
2 Li :px 1.5809 -0.0051 0.2437
3 Li :px 2.6782 -0.0426 0.0677
4 Li :dxz -0.0139 -0.5510 -0.2612
5 Li :dxz 0.0111 -0.1250 0.1320
6 Li :fxxx 0.4350 0.0522 0.0090
7 Li :fxyy 0.4350 0.0522 0.0090
8 Li :fxzz 0.4227 -0.5538 -0.1166
9 H :px -0.0005 -0.1207 0.3345
10 H :px 0.0220 1.4515 -0.0218
11 H :dxz 0.0074 0.0016 -0.9865
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551
2 Li :py -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733
3 Li :py 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346
4 Li :dyz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227
5 Li :dyz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464
6 Li :fxxy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079
7 Li :fyyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079
8 Li :fyzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481
9 H :py -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077
10 H :py 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818
11 H :dyz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253
Orbital 8 9 10
1 Li :py -5.8690 0.0862 -0.2581
2 Li :py 1.5809 -0.0051 0.2437
3 Li :py 2.6782 -0.0426 0.0677
4 Li :dyz -0.0139 -0.5510 -0.2612
5 Li :dyz 0.0111 -0.1250 0.1320
6 Li :fxxy 0.4350 0.0522 0.0090
7 Li :fyyy 0.4350 0.0522 0.0090
8 Li :fyzz 0.4227 -0.5538 -0.1166
9 H :py -0.0005 -0.1207 0.3345
10 H :py 0.0220 1.4515 -0.0218
11 H :dyz 0.0074 0.0016 -0.9865
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2330 -1.2545 -0.7424 -0.0461
2 Li :dxy 1.1577 0.8120 0.4242 -0.0075
3 Li :fxyz -0.0479 0.5156 -0.8557 -0.1224
4 H :dxy 0.0002 -0.0030 0.0000 1.0089
Total CPU time used in SIRIUS : 0.27 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:26:08 2019
Host name : nazare086.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 -2.4641
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -8.0105309949163672
Iter. 1: Coupled cluster CC2 energy : -8.0105266857452850
Iter. 2: Coupled cluster CC2 energy : -8.0106646633851160
Iter. 3: Coupled cluster CC2 energy : -8.0106749292670152
Iter. 4: Coupled cluster CC2 energy : -8.0106724955389996
Iter. 5: Coupled cluster CC2 energy : -8.0106734510710798
Iter. 6: Coupled cluster CC2 energy : -8.0106735796138686
Iter. 7: Coupled cluster CC2 energy : -8.0106735471244246
Iter. 8: Coupled cluster CC2 energy : -8.0106735466715335
CC2 energy converged to within 0.10D-07 is -8.010673546672
Final 2-norm of the CC vector function: 2.23659555D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831412079
Total MP2 energy: -8.0105309949
Total CC2 energy: -8.0106735467
+--------------------------------------------+
! 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 0.1314107295 3.5758678511
2 0.2325264925 6.3273677252
3 0.2467550993 6.7145478132
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.879262817123068
@@ 1 2 -7.778147054216450
@@ 1 3 -7.763918447356624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4247 %
Double Excitation Contribution : 4.5753 %
||T1||/||T2|| : 4.5669
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 | | 0.921175 |
| 1 1 | 2 1 | 2 | | 0.209135 |
| 1 1 | 3 1 | 3 | | 0.226727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.103665 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120129 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.080192 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.077497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3332 %
Double Excitation Contribution : 3.6668 %
||T1||/||T2|| : 5.1256
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 | | 0.819168 |
| 1 1 | 3 1 | 3 | | -0.531720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057759 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.086446 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088971 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049219 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.060077 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.043223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196299
Printed all double excitations greater than 0.038298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5190 %
Double Excitation Contribution : 4.4810 %
||T1||/||T2|| : 4.6170
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 | | -0.314520 |
| 1 1 | 2 1 | 2 | | 0.475598 |
| 1 1 | 3 1 | 3 | | 0.777867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108407 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.056672 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074939 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051380 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.044012 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068010 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.071371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042337
--------------------------
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 0.1104637056 3.0058703353
2 0.2056198455 5.5952006171
3 0.2400503626 6.5321026478
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.900209841034941
@@ 1 2 -7.805053701170063
@@ 1 3 -7.770623184023466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4785 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5215 %
||T1||/||T2|| : 13.8118
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 | | 0.868301 |
| 1 1 | 2 1 | 2 | | 0.364309 |
| 1 1 | 4 1 | 4 | | 0.256258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029915 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.016797 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032080 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.016330 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038093 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.014600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2765 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7235 %
||T1||/||T2|| : 11.7139
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 | | -0.304866 |
| 1 1 | 2 1 | 2 | | 0.730138 |
| 1 1 | 3 1 | 3 | | -0.522471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050772 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025580 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024267 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030024 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0978 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9022 %
||T1||/||T2|| : 10.4806
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 | | -0.363937 |
| 1 1 | 3 1 | 3 | | 0.684927 |
| 1 1 | 4 1 | 4 | | 0.527512 |
| 1 1 | 8 1 | 8 | | 0.209210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041618 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023527 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037415 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.037410 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031891 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018997
*******************************************************************************
--------------------------
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 0.1675535118 4.5593629843
2 0.2521661396 6.8617897098
3 0.3318088402 9.0289778346
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.843120034908219
@@ 2 2 -7.758507407056261
@@ 2 3 -7.678864706483959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8260 %
Double Excitation Contribution : 5.1740 %
||T1||/||T2|| : 4.2811
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 | | 0.849617 |
| 2 1 | 2 1 | 2 | | 0.450031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.099276 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098830 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082859 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077320 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.056660 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.046870 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2023 %
Double Excitation Contribution : 4.7977 %
||T1||/||T2|| : 4.4546
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 | | -0.470707 |
| 2 1 | 2 1 | 2 | | 0.833199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050795 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063083 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.089827 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.091462 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.081854 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.079921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8589 %
Double Excitation Contribution : 4.1411 %
||T1||/||T2|| : 4.8112
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 | | 0.965471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042070 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042219 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.074289 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086949 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.075716 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.054884 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.082780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040699
*******************************************************************************
--------------------------
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 0.1540525076 4.1919819722
2 0.2471245052 6.7245998574
3 0.3066637763 8.3447458411
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856621039094186
@@ 2 2 -7.763549041519187
@@ 2 3 -7.704009770338004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3283 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6717 %
||T1||/||T2|| : 12.1600
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 | | 0.802105 |
| 2 1 | 2 1 | 2 | | 0.510007 |
| 2 1 | 3 1 | 3 | | 0.273127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032615 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037136 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028207 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.016585 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033520 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016451 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9476 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0524 %
||T1||/||T2|| : 9.6963
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 | | -0.574330 |
| 2 1 | 2 1 | 2 | | 0.760349 |
| 2 1 | 3 1 | 3 | | 0.218983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034098 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039005 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026522 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028767 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.035235 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037736 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.027436 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2029 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7971 %
||T1||/||T2|| : 11.1562
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 | | -0.328988 |
| 2 1 | 3 1 | 3 | | 0.921805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018764 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022161 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020209 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018488 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038998 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.038353 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029638 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.033511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017856
*******************************************************************************
--------------------------
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 0.1675535118 4.5593629843
2 0.2521661396 6.8617897098
3 0.3318088402 9.0289778346
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.843120034908219
@@ 3 2 -7.758507407056263
@@ 3 3 -7.678864706483957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8260 %
Double Excitation Contribution : 5.1740 %
||T1||/||T2|| : 4.2811
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 | | 0.849617 |
| 3 1 | 2 1 | 2 | | 0.450031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.099276 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098830 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082859 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077320 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.056660 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.046870 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2023 %
Double Excitation Contribution : 4.7977 %
||T1||/||T2|| : 4.4546
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 | | -0.470707 |
| 3 1 | 2 1 | 2 | | 0.833199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050795 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063083 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.089827 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.091462 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.081854 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.079921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8589 %
Double Excitation Contribution : 4.1411 %
||T1||/||T2|| : 4.8112
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 | | 0.965471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042070 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042219 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.074289 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086949 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.075716 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.054884 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.082780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040699
*******************************************************************************
--------------------------
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 0.1540525076 4.1919819722
2 0.2471245052 6.7245998574
3 0.3066637763 8.3447458411
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856621039094184
@@ 3 2 -7.763549041519189
@@ 3 3 -7.704009770338004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3283 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6717 %
||T1||/||T2|| : 12.1600
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 | | 0.802105 |
| 3 1 | 2 1 | 2 | | 0.510007 |
| 3 1 | 3 1 | 3 | | 0.273127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032615 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037136 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028207 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.016585 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033520 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016451 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9476 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0524 %
||T1||/||T2|| : 9.6963
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 | | -0.574330 |
| 3 1 | 2 1 | 2 | | 0.760349 |
| 3 1 | 3 1 | 3 | | 0.218983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034098 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039005 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026522 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028767 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.035235 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037736 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.027436 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2029 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7971 %
||T1||/||T2|| : 11.1562
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 | | -0.328988 |
| 3 1 | 3 1 | 3 | | 0.921805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018764 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022161 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020209 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018488 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038998 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.038353 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029638 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.033511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017856
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3263735916 8.8810771959
2 0.6459296092 17.5766387681
3 0.7306230674 19.8812649989
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.684299955111304
@@ 4 2 -7.364743937486115
@@ 4 3 -7.280050479299045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0179 %
Double Excitation Contribution : 4.9821 %
||T1||/||T2|| : 4.3671
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 | | 0.972107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.101853 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.102650 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.095449 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.084321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.194954
Printed all double excitations greater than 0.044641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0929 %
Double Excitation Contribution : 99.9071 %
||T1||/||T2|| : 0.0305
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 | | 0.030329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.006096
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5567 %
Double Excitation Contribution : 97.4433 %
||T1||/||T2|| : 0.1620
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 | | 0.047543 |
| 4 1 | 2 1 | 2 | | 0.119091 |
| 4 1 | 3 1 | 3 | | 0.095518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.696871 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.696880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.031979
Printed all double excitations greater than 0.197427
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3274934418 8.9115498702
2 0.6456055016 17.5678193528
3 0.7308844009 19.8883762449
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.683180104904221
@@ 4 2 -7.365068045045815
@@ 4 3 -7.279789145811821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1249 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8751 %
||T1||/||T2|| : 10.6429
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 | | 0.992323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.043562 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.046668 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.038931 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.021254 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.042600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5678 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 : 19.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4824 %
Double Excitation Contribution (+/-): 0.0000 % / 98.5176 %
||T1||/||T2|| : 0.1227
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 | | 0.102298 |
| 4 1 | 3 1 | 3 | | 0.065975 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.701842 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.701766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.024350
Printed all double excitations greater than 0.198512
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0106735466715335
Iter. 1: Coupled cluster CCSD energy : -8.0161672710083600
Iter. 2: Coupled cluster CCSD energy : -8.0190448643452434
Iter. 3: Coupled cluster CCSD energy : -8.0191683140626786
Iter. 4: Coupled cluster CCSD energy : -8.0192454763832686
Iter. 5: Coupled cluster CCSD energy : -8.0192509152125755
Iter. 6: Coupled cluster CCSD energy : -8.0192505857146372
Iter. 7: Coupled cluster CCSD energy : -8.0192518106623680
Iter. 8: Coupled cluster CCSD energy : -8.0192529117595743
Iter. 9: Coupled cluster CCSD energy : -8.0192527647445324
Iter. 10: Coupled cluster CCSD energy : -8.0192527110638672
Iter. 11: Coupled cluster CCSD energy : -8.0192527045827440
CCSD energy converged to within 0.10D-07 is -8.019252704583
Final 2-norm of the CC vector function: 8.55154225D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0106735467
Total CCSD energy: -8.0192527046
+--------------------------------------------+
! 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 0.1222248627 3.3259076978
2 0.2243179460 6.1040018126
3 0.2404381648 6.5426552802
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897027841926151
@@ 1 2 -7.794934758625207
@@ 1 3 -7.778814539816612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5380 %
Double Excitation Contribution : 10.4620 %
||T1||/||T2|| : 2.9255
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 | | 0.887377 |
| 1 1 | 2 1 | 2 | | 0.216042 |
| 1 1 | 3 1 | 3 | | 0.222214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189249
Printed all double excitations greater than 0.064690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0827 %
Double Excitation Contribution : 8.9173 %
||T1||/||T2|| : 3.1960
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 | | 0.783486 |
| 1 1 | 3 1 | 3 | | -0.533913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9543 %
Double Excitation Contribution : 9.0457 %
||T1||/||T2|| : 3.1710
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 | | -0.325476 |
| 1 1 | 2 1 | 2 | | 0.476184 |
| 1 1 | 3 1 | 3 | | 0.741783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117355 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.072393 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097997 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.085209 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.081183 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103013 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060576 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.124406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060152
--------------------------
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 0.1075855549 2.9275518700
2 0.2025178720 5.5107916246
3 0.2350552523 6.3961787817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911667149675111
@@ 1 2 -7.816734832575517
@@ 1 3 -7.784197452254134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6144 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3856 %
||T1||/||T2|| : 8.4363
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 | | 0.877126 |
| 1 1 | 2 1 | 2 | | 0.343895 |
| 1 1 | 4 1 | 4 | | 0.233573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7237 %
||T1||/||T2|| : 7.5507
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 | | -0.241120 |
| 1 1 | 2 1 | 2 | | 0.742764 |
| 1 1 | 3 1 | 3 | | -0.530991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8077 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1923 %
||T1||/||T2|| : 6.6794
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 | | -0.363681 |
| 1 1 | 2 1 | 2 | | 0.254356 |
| 1 1 | 3 1 | 3 | | 0.699886 |
| 1 1 | 4 1 | 4 | | 0.483999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048347 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.037772 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.054476 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037169 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.055177 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053034 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.055434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029613
*******************************************************************************
--------------------------
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 0.1585632990 4.3147268512
2 0.2449931799 6.6666035464
3 0.3224843147 8.7752445893
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.860689405563377
@@ 2 2 -7.774259524708141
@@ 2 3 -7.696768389871083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 2 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 2 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0734 %
Double Excitation Contribution : 9.9266 %
||T1||/||T2|| : 3.0123
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 | | 0.931716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189814
Printed all double excitations greater than 0.063013
*******************************************************************************
--------------------------
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 0.1474928113 4.0134835556
2 0.2409916908 6.5577174888
3 0.3004562048 8.1758292271
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.871759893316598
@@ 2 2 -7.778261013817992
@@ 2 3 -7.718796499781227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 2 1 | 2 1 | 2 | | 0.511585 |
| 2 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 2 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8568 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1432 %
||T1||/||T2|| : 6.7572
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 | | -0.292286 |
| 2 1 | 3 1 | 3 | | 0.927743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029279
*******************************************************************************
--------------------------
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 0.1585632990 4.3147268512
2 0.2449931799 6.6666035464
3 0.3224843147 8.7752445893
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.860689405563377
@@ 3 2 -7.774259524708143
@@ 3 3 -7.696768389871082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 3 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 3 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0734 %
Double Excitation Contribution : 9.9266 %
||T1||/||T2|| : 3.0123
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 | | 0.931716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189814
Printed all double excitations greater than 0.063013
*******************************************************************************
--------------------------
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 0.1474928113 4.0134835556
2 0.2409916908 6.5577174888
3 0.3004562048 8.1758292271
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.871759893316598
@@ 3 2 -7.778261013817994
@@ 3 3 -7.718796499781226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 3 1 | 2 1 | 2 | | 0.511585 |
| 3 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 3 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8568 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1432 %
||T1||/||T2|| : 6.7572
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 | | -0.292286 |
| 3 1 | 3 1 | 3 | | 0.927743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029279
*******************************************************************************
--------------------------
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 0.3182241908 8.6593207213
2 0.5511405577 14.9972974692
3 0.6677286969 18.1698221204
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.701028513762982
@@ 4 2 -7.468112146885986
@@ 4 3 -7.351524007643667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7863 %
Double Excitation Contribution : 10.2137 %
||T1||/||T2|| : 2.9649
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 | | 0.944699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8070 %
Double Excitation Contribution : 99.1930 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.088497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.017966
Printed all double excitations greater than 0.199191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0243 %
Double Excitation Contribution : 97.9757 %
||T1||/||T2|| : 0.1437
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 | | -0.040461 |
| 4 1 | 3 1 | 3 | | -0.136165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531234 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.534541 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.325099 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.325096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8941
Printed all single excitations greater than 0.028456
Printed all double excitations greater than 0.197965
*******************************************************************************
--------------------------
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 0.3181096089 8.6562027899
2 0.5449710388 14.8294163192
3 0.6482353165 17.6393802569
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.701143095635493
@@ 4 2 -7.474281665814146
@@ 4 3 -7.371017388041858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4840 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5160 %
||T1||/||T2|| : 6.2246
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 | | 0.984068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8294 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 | -0.454300 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
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 : 17.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4368 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5632 %
||T1||/||T2|| : 0.0662
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 | | 0.046699 |
| 4 1 | 3 1 | 3 | | 0.045659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.523808 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.377748 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.523808 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.377748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.013218
Printed all double excitations greater than 0.199563
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -8.0192527045827440
Iter. 1: Coupled cluster CC3 energy : -8.0192527145556394
CC3 energy converged to within 0.10D-07 is -8.019252714556
Final 2-norm of the CC vector function: 3.11216221D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0192527046
Total CC3 energy: -8.0192527146
+--------------------------------------------+
! 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= 0.240438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1222248887 3.3259084052
2 0.2243179480 6.1040018687
3 0.2404381717 6.5426554694
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897027825902540
@@ 1 2 -7.794934766539042
@@ 1 3 -7.778814542834966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5380 %
Double Excitation Contribution : 10.4620 %
||T1||/||T2|| : 2.9255
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 | | 0.887377 |
| 1 1 | 2 1 | 2 | | 0.216042 |
| 1 1 | 3 1 | 3 | | 0.222214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189249
Printed all double excitations greater than 0.064690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0827 %
Double Excitation Contribution : 8.9173 %
||T1||/||T2|| : 3.1960
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 | | 0.783486 |
| 1 1 | 3 1 | 3 | | -0.533913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9543 %
Double Excitation Contribution : 9.0457 %
||T1||/||T2|| : 3.1710
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 | | -0.325476 |
| 1 1 | 2 1 | 2 | | 0.476185 |
| 1 1 | 3 1 | 3 | | 0.741783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117355 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.072393 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097997 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.085209 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.081183 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103013 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060576 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.124406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060152
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= 0.240438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122225 3.325908
2 0.224318 6.104002
3 0.240438 6.542655
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 -7.778814542834966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5380 %
Double Excitation Contribution : 10.4620 %
||T1||/||T2|| : 2.9255
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 | | 0.887377 |
| 1 1 | 2 1 | 2 | | 0.216042 |
| 1 1 | 3 1 | 3 | | 0.222214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189249
Printed all double excitations greater than 0.064690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0827 %
Double Excitation Contribution : 8.9173 %
||T1||/||T2|| : 3.1960
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 | | 0.783486 |
| 1 1 | 3 1 | 3 | | -0.533913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9543 %
Double Excitation Contribution : 9.0457 %
||T1||/||T2|| : 3.1710
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 | | -0.325476 |
| 1 1 | 2 1 | 2 | | 0.476185 |
| 1 1 | 3 1 | 3 | | 0.741783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117355 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.072393 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097997 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.085209 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.081183 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103013 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060576 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.124406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190740
Printed all double excitations greater than 0.060152
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= 0.224318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122225 3.325908
2 0.224318 6.104002
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 -7.794934766539042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5380 %
Double Excitation Contribution : 10.4620 %
||T1||/||T2|| : 2.9255
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 | | 0.887377 |
| 1 1 | 2 1 | 2 | | 0.216042 |
| 1 1 | 3 1 | 3 | | 0.222214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189249
Printed all double excitations greater than 0.064690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0827 %
Double Excitation Contribution : 8.9173 %
||T1||/||T2|| : 3.1960
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 | | 0.783486 |
| 1 1 | 3 1 | 3 | | -0.533913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059724
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122225 3.325908
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 -7.897027825902540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5380 %
Double Excitation Contribution : 10.4620 %
||T1||/||T2|| : 2.9255
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 | | 0.887377 |
| 1 1 | 2 1 | 2 | | 0.216042 |
| 1 1 | 3 1 | 3 | | 0.222214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189249
Printed all double excitations greater than 0.064690
--------------------------
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= 0.235055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1075855482 2.9275516874
2 0.2025178930 5.5107921945
3 0.2350552636 6.3961790885
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911667166359218
@@ 1 2 -7.816734821603811
@@ 1 3 -7.784197450950870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6144 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3856 %
||T1||/||T2|| : 8.4363
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 | | 0.877126 |
| 1 1 | 2 1 | 2 | | 0.343895 |
| 1 1 | 4 1 | 4 | | 0.233573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7237 %
||T1||/||T2|| : 7.5507
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 | | -0.241120 |
| 1 1 | 2 1 | 2 | | 0.742764 |
| 1 1 | 3 1 | 3 | | -0.530991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8077 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1923 %
||T1||/||T2|| : 6.6794
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 | | -0.363681 |
| 1 1 | 2 1 | 2 | | 0.254356 |
| 1 1 | 3 1 | 3 | | 0.699886 |
| 1 1 | 4 1 | 4 | | 0.483999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048347 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.037772 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.054476 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037169 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.055177 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053034 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.055434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029613
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= 0.235055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107586 2.927552
2 0.202518 5.510792
3 0.235055 6.396179
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 -7.784197450950869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6144 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3856 %
||T1||/||T2|| : 8.4363
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 | | 0.877126 |
| 1 1 | 2 1 | 2 | | 0.343895 |
| 1 1 | 4 1 | 4 | | 0.233573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7237 %
||T1||/||T2|| : 7.5507
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 | | -0.241120 |
| 1 1 | 2 1 | 2 | | 0.742764 |
| 1 1 | 3 1 | 3 | | -0.530991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8077 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1923 %
||T1||/||T2|| : 6.6794
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 | | -0.363681 |
| 1 1 | 2 1 | 2 | | 0.254356 |
| 1 1 | 3 1 | 3 | | 0.699886 |
| 1 1 | 4 1 | 4 | | 0.483999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048347 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.037772 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.054476 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037169 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.055177 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053034 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.055434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029613
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= 0.202518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107586 2.927552
2 0.202518 5.510792
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 -7.816734821603810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6144 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3856 %
||T1||/||T2|| : 8.4363
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 | | 0.877126 |
| 1 1 | 2 1 | 2 | | 0.343895 |
| 1 1 | 4 1 | 4 | | 0.233573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7237 %
||T1||/||T2|| : 7.5507
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 | | -0.241120 |
| 1 1 | 2 1 | 2 | | 0.742764 |
| 1 1 | 3 1 | 3 | | -0.530991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107586 2.927552
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 -7.911667166359218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6144 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3856 %
||T1||/||T2|| : 8.4363
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 | | 0.877126 |
| 1 1 | 2 1 | 2 | | 0.343895 |
| 1 1 | 4 1 | 4 | | 0.233573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023542
*******************************************************************************
--------------------------
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= 0.322484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585633054 4.3147270243
2 0.2449931860 6.6666037129
3 0.3224843199 8.7752447300
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.860689409176098
@@ 2 2 -7.774259528561213
@@ 2 3 -7.696768394672436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 2 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 2 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0734 %
Double Excitation Contribution : 9.9266 %
||T1||/||T2|| : 3.0123
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 | | 0.931716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189814
Printed all double excitations greater than 0.063013
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= 0.322484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158563 4.314727
2 0.244993 6.666604
3 0.322484 8.775245
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 -7.696768394672436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 2 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 2 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0734 %
Double Excitation Contribution : 9.9266 %
||T1||/||T2|| : 3.0123
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 | | 0.931716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189814
Printed all double excitations greater than 0.063013
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= 0.244993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158563 4.314727
2 0.244993 6.666604
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 -7.774259528561213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 2 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 2 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158563 4.314727
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 -7.860689409176098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 2 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
*******************************************************************************
--------------------------
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= 0.300456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1474928227 4.0134838680
2 0.2409917024 6.5577178041
3 0.3004562192 8.1758296196
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.871759891807216
@@ 2 2 -7.778261012204939
@@ 2 3 -7.718796495331345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 2 1 | 2 1 | 2 | | 0.511585 |
| 2 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 2 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8568 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1432 %
||T1||/||T2|| : 6.7572
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 | | -0.292286 |
| 2 1 | 3 1 | 3 | | 0.927743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029279
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= 0.300456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147493 4.013484
2 0.240992 6.557718
3 0.300456 8.175830
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 -7.718796495331346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 2 1 | 2 1 | 2 | | 0.511585 |
| 2 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 2 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8568 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1432 %
||T1||/||T2|| : 6.7572
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 | | -0.292286 |
| 2 1 | 3 1 | 3 | | 0.927743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029279
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= 0.240992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147493 4.013484
2 0.240992 6.557718
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 -7.778261012204939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 2 1 | 2 1 | 2 | | 0.511585 |
| 2 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 2 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147493 4.013484
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 -7.871759891807216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 2 1 | 2 1 | 2 | | 0.511585 |
| 2 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
*******************************************************************************
--------------------------
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= 0.322484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585633054 4.3147270243
2 0.2449931860 6.6666037129
3 0.3224843199 8.7752447300
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.860689409176098
@@ 3 2 -7.774259528561215
@@ 3 3 -7.696768394672436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 3 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 3 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0734 %
Double Excitation Contribution : 9.9266 %
||T1||/||T2|| : 3.0123
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 | | 0.931716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189814
Printed all double excitations greater than 0.063013
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= 0.322484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158563 4.314727
2 0.244993 6.666604
3 0.322484 8.775245
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 -7.696768394672436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 3 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 3 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0734 %
Double Excitation Contribution : 9.9266 %
||T1||/||T2|| : 3.0123
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 | | 0.931716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189814
Printed all double excitations greater than 0.063013
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= 0.244993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158563 4.314727
2 0.244993 6.666604
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 -7.774259528561215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 3 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1353 %
Double Excitation Contribution : 9.8647 %
||T1||/||T2|| : 3.0228
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 | | -0.483647 |
| 3 1 | 2 1 | 2 | | 0.794012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.189879
Printed all double excitations greater than 0.062816
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158563 4.314727
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 -7.860689409176098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2033 %
Double Excitation Contribution : 10.7967 %
||T1||/||T2|| : 2.8744
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 | | 0.812486 |
| 3 1 | 2 1 | 2 | | 0.452604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065717
*******************************************************************************
--------------------------
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= 0.300456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1474928227 4.0134838680
2 0.2409917024 6.5577178041
3 0.3004562192 8.1758296196
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.871759891807216
@@ 3 2 -7.778261012204941
@@ 3 3 -7.718796495331346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 3 1 | 2 1 | 2 | | 0.511585 |
| 3 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 3 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8568 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1432 %
||T1||/||T2|| : 6.7572
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 | | -0.292286 |
| 3 1 | 3 1 | 3 | | 0.927743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029279
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= 0.300456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147493 4.013484
2 0.240992 6.557718
3 0.300456 8.175830
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 -7.718796495331346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 3 1 | 2 1 | 2 | | 0.511585 |
| 3 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 3 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8568 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1432 %
||T1||/||T2|| : 6.7572
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 | | -0.292286 |
| 3 1 | 3 1 | 3 | | 0.927743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029279
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= 0.240992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147493 4.013484
2 0.240992 6.557718
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 -7.778261012204941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 3 1 | 2 1 | 2 | | 0.511585 |
| 3 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3998 %
||T1||/||T2|| : 6.3774
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 | | -0.569896 |
| 3 1 | 2 1 | 2 | | 0.759941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147493 4.013484
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 -7.871759891807216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8598
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 | | 0.797328 |
| 3 1 | 2 1 | 2 | | 0.511585 |
| 3 1 | 3 1 | 3 | | 0.258785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
*******************************************************************************
--------------------------
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= 0.667729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3182241969 8.6593208862
2 0.5511405676 14.9972977390
3 0.6677287067 18.1698223862
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.701028517675034
@@ 4 2 -7.468112146943559
@@ 4 3 -7.351524007849618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7863 %
Double Excitation Contribution : 10.2137 %
||T1||/||T2|| : 2.9649
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 | | 0.944699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8070 %
Double Excitation Contribution : 99.1930 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.088497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.017966
Printed all double excitations greater than 0.199191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0243 %
Double Excitation Contribution : 97.9757 %
||T1||/||T2|| : 0.1437
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 | | -0.040461 |
| 4 1 | 3 1 | 3 | | -0.136165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531234 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.534541 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.325099 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.325096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8941
Printed all single excitations greater than 0.028456
Printed all double excitations greater than 0.197965
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= 0.667729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318224 8.659321
2 0.551141 14.997298
3 0.667729 18.169822
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 -7.351524007849617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7863 %
Double Excitation Contribution : 10.2137 %
||T1||/||T2|| : 2.9649
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 | | 0.944699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8070 %
Double Excitation Contribution : 99.1930 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.088497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.017966
Printed all double excitations greater than 0.199191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0243 %
Double Excitation Contribution : 97.9757 %
||T1||/||T2|| : 0.1437
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 | | -0.040461 |
| 4 1 | 3 1 | 3 | | -0.136165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531234 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.534541 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.325099 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.325096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8941
Printed all single excitations greater than 0.028456
Printed all double excitations greater than 0.197965
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= 0.551141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318224 8.659321
2 0.551141 14.997298
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 -7.468112146943560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7863 %
Double Excitation Contribution : 10.2137 %
||T1||/||T2|| : 2.9649
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 | | 0.944699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8070 %
Double Excitation Contribution : 99.1930 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 1 | 3 | | -0.088497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.017966
Printed all double excitations greater than 0.199191
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318224 8.659321
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 -7.701028517675033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7863 %
Double Excitation Contribution : 10.2137 %
||T1||/||T2|| : 2.9649
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 | | 0.944699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189511
Printed all double excitations greater than 0.063918
*******************************************************************************
--------------------------
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= 0.648235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3181096219 8.6562031432
2 0.5449710487 14.8294165906
3 0.6482353265 17.6393805291
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.701143092626672
@@ 4 2 -7.474281665814134
@@ 4 3 -7.371017388010527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4840 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5160 %
||T1||/||T2|| : 6.2246
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 | | 0.984068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8294 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 | -0.454300 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
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 : 17.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4368 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5632 %
||T1||/||T2|| : 0.0662
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 | | 0.046699 |
| 4 1 | 3 1 | 3 | | 0.045659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.523808 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.377748 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.523808 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.377748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.013218
Printed all double excitations greater than 0.199563
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= 0.648235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318110 8.656203
2 0.544971 14.829417
3 0.648235 17.639381
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 -7.371017388010527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4840 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5160 %
||T1||/||T2|| : 6.2246
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 | | 0.984068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8294 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 | -0.454300 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
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 : 17.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4368 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5632 %
||T1||/||T2|| : 0.0662
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 | | 0.046699 |
| 4 1 | 3 1 | 3 | | 0.045659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.523808 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.377748 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.523808 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.377748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.013218
Printed all double excitations greater than 0.199563
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= 0.544971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318110 8.656203
2 0.544971 14.829417
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 -7.474281665814134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4840 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5160 %
||T1||/||T2|| : 6.2246
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 | | 0.984068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8294 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 | -0.454300 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
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= 0.318110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318110 8.656203
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 -7.701143092626672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4840 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5160 %
||T1||/||T2|| : 6.2246
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 | | 0.984068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031724
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9831412079
Total MP2 energy: -8.0105309949
Total CC2 energy: -8.0106735467
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1314107 | 3.57587 | 28841.321 | 95.42 |
| ^1A1 | 2 | 0.2325265 | 6.32737 | 51033.666 | 96.33 |
| ^1A1 | 3 | 0.2467551 | 6.71455 | 54156.484 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1104637 | 3.00587 | 24243.981 | 99.48 |
| ^3A1 | 2 | 0.2056198 | 5.59520 | 45128.339 | 99.28 |
| ^3A1 | 3 | 0.2400504 | 6.53210 | 52684.964 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1675535 | 4.55936 | 36773.745 | 94.83 |
| ^1B1 | 2 | 0.2521661 | 6.86179 | 55344.070 | 95.20 |
| ^1B1 | 3 | 0.3318088 | 9.02898 | 72823.622 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1540525 | 4.19198 | 33810.617 | 99.33 |
| ^3B1 | 2 | 0.2471245 | 6.72460 | 54237.559 | 98.95 |
| ^3B1 | 3 | 0.3066638 | 8.34475 | 67304.919 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1675535 | 4.55936 | 36773.745 | 94.83 |
| ^1B2 | 2 | 0.2521661 | 6.86179 | 55344.070 | 95.20 |
| ^1B2 | 3 | 0.3318088 | 9.02898 | 72823.622 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1540525 | 4.19198 | 33810.617 | 99.33 |
| ^3B2 | 2 | 0.2471245 | 6.72460 | 54237.559 | 98.95 |
| ^3B2 | 3 | 0.3066638 | 8.34475 | 67304.919 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3263736 | 8.88108 | 71630.723 | 95.02 |
| ^1A2 | 2 | 0.6459296 | 17.57664 | 141765.162 | 0.09 |
| ^1A2 | 3 | 0.7306231 | 19.88126 | 160353.227 | 2.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3274934 | 8.91155 | 71876.502 | 99.12 |
| ^3A2 | 2 | 0.6456055 | 17.56782 | 141694.028 | 0.00 |
| ^3A2 | 3 | 0.7308844 | 19.88838 | 160410.583 | 1.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8792628171
2 ^1A1 -7.7781470542
3 ^1A1 -7.7639184474
1 ^3A1 -7.9002098410
2 ^3A1 -7.8050537012
3 ^3A1 -7.7706231840
1 ^1B1 -7.8431200349
2 ^1B1 -7.7585074071
3 ^1B1 -7.6788647065
1 ^3B1 -7.8566210391
2 ^3B1 -7.7635490415
3 ^3B1 -7.7040097703
1 ^1B2 -7.8431200349
2 ^1B2 -7.7585074071
3 ^1B2 -7.6788647065
1 ^3B2 -7.8566210391
2 ^3B2 -7.7635490415
3 ^3B2 -7.7040097703
1 ^1A2 -7.6842999551
2 ^1A2 -7.3647439375
3 ^1A2 -7.2800504793
1 ^3A2 -7.6831801049
2 ^3A2 -7.3650680450
3 ^3A2 -7.2797891458
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0106735467
Total CCSD energy: -8.0192527046
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1222249 | 3.32591 | 26825.256 | 89.54 |
| ^1A1 | 2 | 0.2243179 | 6.10400 | 49232.098 | 91.08 |
| ^1A1 | 3 | 0.2404382 | 6.54266 | 52770.077 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1075856 | 2.92755 | 23612.300 | 98.61 |
| ^3A1 | 2 | 0.2025179 | 5.51079 | 44447.535 | 98.28 |
| ^3A1 | 3 | 0.2350553 | 6.39618 | 51588.664 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1585633 | 4.31473 | 34800.621 | 89.20 |
| ^1B1 | 2 | 0.2449932 | 6.66660 | 53769.787 | 90.14 |
| ^1B1 | 3 | 0.3224843 | 8.77524 | 70777.125 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1474928 | 4.01348 | 32370.930 | 97.92 |
| ^3B1 | 2 | 0.2409917 | 6.55772 | 52891.562 | 97.60 |
| ^3B1 | 3 | 0.3004562 | 8.17583 | 65942.514 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1585633 | 4.31473 | 34800.621 | 89.20 |
| ^1B2 | 2 | 0.2449932 | 6.66660 | 53769.787 | 90.14 |
| ^1B2 | 3 | 0.3224843 | 8.77524 | 70777.125 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1474928 | 4.01348 | 32370.930 | 97.92 |
| ^3B2 | 2 | 0.2409917 | 6.55772 | 52891.562 | 97.60 |
| ^3B2 | 3 | 0.3004562 | 8.17583 | 65942.514 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3182242 | 8.65932 | 69842.136 | 89.79 |
| ^1A2 | 2 | 0.5511406 | 14.99730 | 120961.370 | 0.81 |
| ^1A2 | 3 | 0.6677287 | 18.16982 | 146549.508 | 2.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3181096 | 8.65620 | 69816.989 | 97.48 |
| ^3A2 | 2 | 0.5449710 | 14.82942 | 119607.317 | 0.00 |
| ^3A2 | 3 | 0.6482353 | 17.63938 | 142271.206 | 0.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8970278419
2 ^1A1 -7.7949347586
3 ^1A1 -7.7788145398
1 ^3A1 -7.9116671497
2 ^3A1 -7.8167348326
3 ^3A1 -7.7841974523
1 ^1B1 -7.8606894056
2 ^1B1 -7.7742595247
3 ^1B1 -7.6967683899
1 ^3B1 -7.8717598933
2 ^3B1 -7.7782610138
3 ^3B1 -7.7187964998
1 ^1B2 -7.8606894056
2 ^1B2 -7.7742595247
3 ^1B2 -7.6967683899
1 ^3B2 -7.8717598933
2 ^3B2 -7.7782610138
3 ^3B2 -7.7187964998
1 ^1A2 -7.7010285138
2 ^1A2 -7.4681121469
3 ^1A2 -7.3515240076
1 ^3A2 -7.7011430956
2 ^3A2 -7.4742816658
3 ^3A2 -7.3710173880
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0192527046
Total CC3 energy: -8.0192527146
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1222249 | 3.32591 | 26825.262 | 89.54 |
| ^1A1 | 2 | 0.2243179 | 6.10400 | 49232.098 | 91.08 |
| ^1A1 | 3 | 0.2404382 | 6.54266 | 52770.079 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1075855 | 2.92755 | 23612.298 | 98.61 |
| ^3A1 | 2 | 0.2025179 | 5.51079 | 44447.539 | 98.28 |
| ^3A1 | 3 | 0.2350553 | 6.39618 | 51588.667 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1585633 | 4.31473 | 34800.623 | 89.20 |
| ^1B1 | 2 | 0.2449932 | 6.66660 | 53769.789 | 90.14 |
| ^1B1 | 3 | 0.3224843 | 8.77524 | 70777.127 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1474928 | 4.01348 | 32370.933 | 97.92 |
| ^3B1 | 2 | 0.2409917 | 6.55772 | 52891.565 | 97.60 |
| ^3B1 | 3 | 0.3004562 | 8.17583 | 65942.517 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1585633 | 4.31473 | 34800.623 | 89.20 |
| ^1B2 | 2 | 0.2449932 | 6.66660 | 53769.789 | 90.14 |
| ^1B2 | 3 | 0.3224843 | 8.77524 | 70777.127 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1474928 | 4.01348 | 32370.933 | 97.92 |
| ^3B2 | 2 | 0.2409917 | 6.55772 | 52891.565 | 97.60 |
| ^3B2 | 3 | 0.3004562 | 8.17583 | 65942.517 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3182242 | 8.65932 | 69842.138 | 89.79 |
| ^1A2 | 2 | 0.5511406 | 14.99730 | 120961.372 | 0.81 |
| ^1A2 | 3 | 0.6677287 | 18.16982 | 146549.510 | 2.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3181096 | 8.65620 | 69816.991 | 97.48 |
| ^3A2 | 2 | 0.5449710 | 14.82942 | 119607.319 | 0.00 |
| ^3A2 | 3 | 0.6482353 | 17.63938 | 142271.208 | 0.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8970278259
2 ^1A1 -7.7949347665
3 ^1A1 -7.7788145428
1 ^3A1 -7.9116671664
2 ^3A1 -7.8167348216
3 ^3A1 -7.7841974510
1 ^1B1 -7.8606894092
2 ^1B1 -7.7742595286
3 ^1B1 -7.6967683947
1 ^3B1 -7.8717598918
2 ^3B1 -7.7782610122
3 ^3B1 -7.7187964953
1 ^1B2 -7.8606894092
2 ^1B2 -7.7742595286
3 ^1B2 -7.6967683947
1 ^3B2 -7.8717598918
2 ^3B2 -7.7782610122
3 ^3B2 -7.7187964953
1 ^1A2 -7.7010285177
2 ^1A2 -7.4681121469
3 ^1A2 -7.3515240078
1 ^3A2 -7.7011430926
2 ^3A2 -7.4742816658
3 ^3A2 -7.3710173880
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 282.888 47.051
Date and time (Linux) : Wed Oct 9 17:26:55 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 44 seconds
Total wall time used in DALTON: 47.17 seconds
Date and time (Linux) : Wed Oct 9 17:26:55 2019
Host name : nazare086.cluster
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