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BSE-PES/Data/diatomics/BF/DZ/bf_bf-19.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 15:31:36 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
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
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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
----------------------------
9 : 0.00000000 0.00000000 0.69707688 Isotope 1
5 : 0.00000000 0.00000000 -1.20292312 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.046179 0.000000 1.000000 0.000000
IC 7.046179 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71723.84 MHz ( 2.392450 cm-1)
@ Nuclear repulsion energy : 23.684210526316 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.25907633 0.65850632 2.19654064
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 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: 6 2 2 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
-26.386959 -7.730130 -1.783515 -0.784884 -0.366234
-0.133378
Huckel EWMO eigenvalues for symmetry : 2
-0.797607 -0.242293
Huckel EWMO eigenvalues for symmetry : 3
-0.797607 -0.242293
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:31:36 2019
Host name : nazare076.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 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.687417128 2.31D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996704
@ MULPOP B 0.07; F -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.962951248 6.15D-01 -2.76D-01 5 1 1 0
Virial theorem: -V/T = 1.983579
@ MULPOP B -0.18; F 0.18;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.980954024 1.90D-01 -1.80D-02 5 1 1 0
Virial theorem: -V/T = 1.991735
@ MULPOP B -0.29; F 0.29;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.983249418 5.62D-02 -2.30D-03 5 1 1 0
Virial theorem: -V/T = 1.989309
@ MULPOP B -0.27; F 0.27;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.983468679 8.56D-03 -2.19D-04 5 1 1 0
Virial theorem: -V/T = 1.989857
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 6 -123.983479231 1.13D-03 -1.06D-05 5 1 1 0
Virial theorem: -V/T = 1.989804
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 7 -123.983479407 1.76D-04 -1.76D-07 5 1 1 0
Virial theorem: -V/T = 1.989814
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 8 -123.983479410 2.39D-05 -3.44D-09 5 1 1 0
Virial theorem: -V/T = 1.989812
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 9 -123.983479410 2.45D-06 -7.67D-11 5 1 1 0
Virial theorem: -V/T = 1.989812
@ MULPOP B -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 10 -123.983479410 3.14D-07 -7.96D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.983479410159 3.14D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.43474744 -7.66871287 -1.85766234 -0.96271392 -0.37159037
0.24291350 0.46306553 0.87148431 0.88483058 1.35614272
1.74648413 2.05580902 2.45773814 3.86647219 4.88446670
7.98773067
2 B1 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574
4.17422934
3 B2 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574
4.17422934
4 A2 0.88483058 3.86647219
E(LUMO) : 0.15269370 au (symmetry 2)
- E(HOMO) : -0.37159037 au (symmetry 1)
------------------------------------------
gap : 0.52428408 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.983479410159
@ Nuclear repulsion: 23.684210526316
@ Electronic energy: -147.667689936475
@ Final gradient norm: 0.000000314004
Date and time (Linux) : Wed Oct 9 15:31:36 2019
Host name : nazare076.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 B :s 0.0001 1.0052 -0.0265 -0.0040 -0.0380 -0.0917 0.4312
2 B :s 0.0002 0.0285 0.3853 -0.5140 0.6021 -0.2997 1.9689
3 B :s 0.0001 -0.0120 -0.2014 0.2925 0.2974 1.1317 -3.0193
4 B :pz -0.0002 0.0204 0.3540 -0.4700 -0.5879 0.1391 -0.9250
5 B :pz 0.0004 -0.0100 -0.1751 0.2617 0.1442 1.1229 0.9334
6 B :dxx 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070
7 B :dyy 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070
8 B :dzz -0.0001 0.0017 0.0428 -0.0495 -0.0351 0.0082 0.1723
9 F :s 1.0008 0.0000 0.0053 -0.0099 -0.0077 0.0311 -0.0350
10 F :s 0.0056 0.0108 0.9557 0.2392 -0.1466 -0.1878 -0.0880
11 F :s -0.0025 -0.0225 -0.2801 0.3534 0.0573 -0.8159 0.3294
12 F :pz -0.0017 -0.0090 -0.2065 0.9381 0.1345 -0.0426 0.1227
13 F :pz 0.0012 0.0105 0.1193 -0.1792 -0.0529 -0.0054 -0.2222
14 F :dxx -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108
15 F :dyy -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108
16 F :dzz -0.0006 0.0018 0.0183 -0.0209 -0.0064 0.0064 -0.0020
Orbital 8 9 10 11 12 13 14
1 B :s -0.1516 -0.0000 0.9845 -0.3733 -0.3173 -1.2504 -0.0000
2 B :s -0.5724 -0.0000 4.5252 0.0747 -2.1001 -3.6621 -0.0000
3 B :s -0.2894 0.0000 -2.4901 1.6515 0.7611 2.5385 0.0000
4 B :pz 0.2518 -0.0000 1.2406 -1.2172 -1.9425 -2.7617 -0.0000
5 B :pz -0.6406 0.0000 -1.0397 0.8223 0.8229 0.8885 0.0000
6 B :dxx 0.3835 0.4973 -0.2719 -0.5099 0.4426 -0.1986 0.0858
7 B :dyy 0.3835 -0.4973 -0.2719 -0.5099 0.4426 -0.1986 -0.0858
8 B :dzz -0.4960 0.0000 -0.4875 -0.8825 -0.5235 -0.7281 -0.0000
9 F :s -0.0491 -0.0000 -0.0474 0.3253 0.2390 -0.6228 0.0000
10 F :s -0.2771 -0.0000 -0.4502 1.4229 1.1274 -2.2853 0.0000
11 F :s 1.2281 0.0000 -0.0732 -0.8045 0.4431 5.9060 0.0000
12 F :pz 0.5092 0.0000 -0.4529 0.3742 -1.2474 -0.2557 -0.0000
13 F :pz -0.5332 -0.0000 1.8240 -0.9862 0.8018 -1.4005 -0.0000
14 F :dxx -0.0081 0.0178 -0.0368 0.0720 0.0566 -0.0386 -0.5043
15 F :dyy -0.0081 -0.0178 -0.0368 0.0720 0.0566 -0.0386 0.5043
16 F :dzz -0.0101 0.0000 0.0135 0.0796 0.0253 -0.2644 0.0000
Orbital 15
1 B :s -1.4592
2 B :s -5.1998
3 B :s 2.9047
4 B :pz -2.9658
5 B :pz 1.4279
6 B :dxx 0.1872
7 B :dyy 0.1872
8 B :dzz -0.2522
9 F :s -0.3735
10 F :s -1.3653
11 F :s 4.0576
12 F :pz -0.2100
13 F :pz -1.5638
14 F :dxx -0.3259
15 F :dyy -0.3259
16 F :dzz 0.6503
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911
2 B :px 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864
3 B :dxz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900
4 F :px -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166
5 F :px 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321
6 F :dxz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911
2 B :py 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864
3 B :dyz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900
4 F :py -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166
5 F :py 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321
6 F :dyz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9946 -0.1717
2 F :dxy -0.0356 1.0086
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:31:36 2019
Host name : nazare076.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.2331113143824837
Iter. 1: Coupled cluster CC2 energy : -124.2329312447229768
Iter. 2: Coupled cluster CC2 energy : -124.2352452537271432
Iter. 3: Coupled cluster CC2 energy : -124.2357749710459700
Iter. 4: Coupled cluster CC2 energy : -124.2357531148159921
Iter. 5: Coupled cluster CC2 energy : -124.2357502412284163
Iter. 6: Coupled cluster CC2 energy : -124.2357511656366853
Iter. 7: Coupled cluster CC2 energy : -124.2357511226397975
Iter. 8: Coupled cluster CC2 energy : -124.2357510456707104
Iter. 9: Coupled cluster CC2 energy : -124.2357510472332507
CC2 energy converged to within 0.10D-07 is -124.235751047233
Final 2-norm of the CC vector function: 3.80867919D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9834794102
Total MP2 energy: -124.2331113144
Total CC2 energy: -124.2357510472
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767846153 10.2528309309
2 0.5871461598 15.9770597420
3 0.6128691599 16.6770181796
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.858966431950037
@@ 1 2 -123.648604887422891
@@ 1 3 -123.622881887363619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7096 %
Double Excitation Contribution : 2.2904 %
||T1||/||T2|| : 6.5314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.984914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.046008 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.096691 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.037978 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.037978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8831 %
Double Excitation Contribution : 2.1169 %
||T1||/||T2|| : 6.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.967739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.050429 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.068386 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.068387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3834 %
Double Excitation Contribution : 3.6166 %
||T1||/||T2|| : 5.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.670368 |
| 3 3 | 1 1 | 61 | | 0.670363 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.063754 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.040837 |
| 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | -0.038579 |
| 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | 0.038580 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.063751 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.040837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038034
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408043535 9.2737582031
2 0.4740827171 12.9004469617
3 0.5705220426 15.5246945009
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.894946693748423
@@ 1 2 -123.761668330154421
@@ 1 3 -123.665229004651664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5304 %
Double Excitation Contribution (+/-): 0.1060 % / 0.3636 %
||T1||/||T2|| : 14.5587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.987159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033040 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.020608 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.017813 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.017813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8178 %
Double Excitation Contribution (+/-): 0.0311 % / 0.1510 %
||T1||/||T2|| : 23.4075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.990852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010007 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.009588 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.009040 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015894 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199818
Printed all double excitations greater than 0.008536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8921 %
Double Excitation Contribution (+/-): 0.5254 % / 0.5825 %
||T1||/||T2|| : 9.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.665557 |
| 2 2 | 2 1 | 57 | | -0.202735 |
| 3 3 | 1 1 | 61 | | 0.665573 |
| 3 3 | 2 1 | 62 | | -0.202740 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.044474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021051
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2811719167 7.6510770539
2 0.5355379191 14.5727280745
3 0.6900284859 18.7766302450
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.954579130548879
@@ 2 2 -123.700213128175889
@@ 2 3 -123.545722561356243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6386 %
Double Excitation Contribution : 2.3614 %
||T1||/||T2|| : 6.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051133 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.061468 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054223 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.042078 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043898 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.031433 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.042078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5730 %
Double Excitation Contribution : 2.4270 %
||T1||/||T2|| : 6.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.974674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.120479 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031942 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.037464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1039 %
Double Excitation Contribution : 4.8961 %
||T1||/||T2|| : 4.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.941545 |
| 2 1 | 2 4 | 17 | | 0.223293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.052012 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096499 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.048968 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084109 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.048975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044254
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696562619 4.6165817261
2 0.4981171270 13.5544565245
3 0.6689442866 18.2028999971
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.066094785337498
@@ 2 2 -123.737633920229868
@@ 2 3 -123.566806760656874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7356 %
Double Excitation Contribution (+/-): 0.0517 % / 0.2126 %
||T1||/||T2|| : 19.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950675 |
| 2 1 | 2 5 | 22 | | -0.300816 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010379 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7398 %
Double Excitation Contribution (+/-): 0.0460 % / 0.2142 %
||T1||/||T2|| : 19.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.295507 |
| 2 1 | 2 5 | 22 | | 0.953164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013523 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010680 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015013 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.017821 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013172 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017175 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.010214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199740
Printed all double excitations greater than 0.010202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3551 %
Double Excitation Contribution (+/-): 0.5430 % / 1.1019 %
||T1||/||T2|| : 7.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.946227 |
| 2 1 | 2 4 | 17 | | 0.276738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038402 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.027241 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035969 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025650
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2811719167 7.6510770539
2 0.5355379191 14.5727280745
3 0.6900284859 18.7766302450
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.954579130548879
@@ 3 2 -123.700213128175903
@@ 3 3 -123.545722561356243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6386 %
Double Excitation Contribution : 2.3614 %
||T1||/||T2|| : 6.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051133 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.061468 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054223 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.042078 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043898 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.031433 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.042078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5730 %
Double Excitation Contribution : 2.4270 %
||T1||/||T2|| : 6.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.974674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.120479 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031942 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.037464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1039 %
Double Excitation Contribution : 4.8961 %
||T1||/||T2|| : 4.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.941545 |
| 3 1 | 2 4 | 17 | | 0.223293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.052012 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084109 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.048975 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096499 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.048968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044254
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696562619 4.6165817261
2 0.4981171270 13.5544565245
3 0.6689442866 18.2028999971
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.066094785337484
@@ 3 2 -123.737633920229882
@@ 3 3 -123.566806760656874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7356 %
Double Excitation Contribution (+/-): 0.0517 % / 0.2126 %
||T1||/||T2|| : 19.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950675 |
| 3 1 | 2 5 | 22 | | -0.300816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010379 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7398 %
Double Excitation Contribution (+/-): 0.0460 % / 0.2142 %
||T1||/||T2|| : 19.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.295507 |
| 3 1 | 2 5 | 22 | | 0.953164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013523 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010680 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015013 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.017821 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013172 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010214 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199740
Printed all double excitations greater than 0.010202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3551 %
Double Excitation Contribution (+/-): 0.5430 % / 1.1019 %
||T1||/||T2|| : 7.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.946227 |
| 3 1 | 2 4 | 17 | | 0.276738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041439 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038402 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.027241 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025650
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6110688097 16.6280281602
2 0.6128699306 16.6770391525
3 0.8798941572 23.9431379759
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.624682237506946
@@ 4 2 -123.622881116624612
@@ 4 3 -123.355856890025663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0167 %
Double Excitation Contribution : 3.9833 %
||T1||/||T2|| : 4.9097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.667505 |
| 3 2 | 1 1 | 11 | | -0.667505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057680 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.057680 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.057680 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.057680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195976
Printed all double excitations greater than 0.039916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3698 %
Double Excitation Contribution : 4.6302 %
||T1||/||T2|| : 4.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666831 |
| 3 2 | 1 1 | 11 | | 0.666831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.051862 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.066613 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.060224 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.060224 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.066613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6730 %
Double Excitation Contribution : 19.3270 %
||T1||/||T2|| : 2.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.894745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.413362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.179636
Printed all double excitations greater than 0.087925
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5916414061 16.0993816146
2 0.6091551572 16.5759550249
3 0.8617123653 23.4483862493
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.644109641180066
@@ 4 2 -123.626595890074185
@@ 4 3 -123.374038681981162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7785 %
Double Excitation Contribution (+/-): 0.3268 % / 0.8947 %
||T1||/||T2|| : 8.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.670570 |
| 3 2 | 1 1 | 11 | | 0.670570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027260 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024067 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.024067 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.3542 % / 1.1000 %
||T1||/||T2|| : 8.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676125 |
| 3 2 | 1 1 | 11 | | 0.676125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.024277 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032407 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.025923 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025923 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.032407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7599 %
Double Excitation Contribution (+/-): 0.0353 % / 0.2048 %
||T1||/||T2|| : 20.3853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.990000 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.014153 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.014153 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.013680 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.016816 |
| 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | -0.014344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199760
Printed all double excitations greater than 0.009799
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.2357510472332507
Iter. 1: Coupled cluster CCSD energy : -124.2406610853243478
Iter. 2: Coupled cluster CCSD energy : -124.2473769307459150
Iter. 3: Coupled cluster CCSD energy : -124.2473291345192763
Iter. 4: Coupled cluster CCSD energy : -124.2472634279713475
Iter. 5: Coupled cluster CCSD energy : -124.2472626152993911
Iter. 6: Coupled cluster CCSD energy : -124.2472495273879503
Iter. 7: Coupled cluster CCSD energy : -124.2472490211346781
Iter. 8: Coupled cluster CCSD energy : -124.2472490068251574
Iter. 9: Coupled cluster CCSD energy : -124.2472490090854222
CCSD energy converged to within 0.10D-07 is -124.247249009085
Final 2-norm of the CC vector function: 1.33594524D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2357510472
Total CCSD energy: -124.2472490091
+--------------------------------------------+
! 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: 3902
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 0.3774768983 10.2716689103
2 0.5291211356 14.3981185142
3 0.5701242391 15.5138697164
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.869772110775685
@@ 1 2 -123.718127873491795
@@ 1 3 -123.677124770029494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7078 %
Double Excitation Contribution : 4.2922 %
||T1||/||T2|| : 4.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.974871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.056530 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134094 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058668 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052100 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7635 %
Double Excitation Contribution : 77.2365 %
||T1||/||T2|| : 0.5429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.260384 |
| 2 2 | 1 1 | 56 | | 0.271339 |
| 3 3 | 1 1 | 61 | | -0.271339 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.493529 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.361230 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.493529 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.361230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.095422
Printed all double excitations greater than 0.175769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8102 %
Double Excitation Contribution : 29.1898 %
||T1||/||T2|| : 1.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.797564 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.226602 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.283766 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.226602 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.283766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.168298
Printed all double excitations greater than 0.108055
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3443348936 9.3698290878
2 0.4799129170 13.0590947712
3 0.5688099300 15.4781055470
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.902914115441860
@@ 1 2 -123.767336092107726
@@ 1 3 -123.678439079109367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1323 %
Double Excitation Contribution (+/-): 0.1262 % / 0.7415 %
||T1||/||T2|| : 10.6888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047593 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032329 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.018727 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.025289 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.018727 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.025289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4073 %
Double Excitation Contribution (+/-): 0.0364 % / 0.5562 %
||T1||/||T2|| : 12.9510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.018920 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016348 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.041253 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.041253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6292 %
Double Excitation Contribution (+/-): 0.5364 % / 0.8344 %
||T1||/||T2|| : 8.4824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.661118 |
| 2 2 | 2 1 | 57 | | -0.210963 |
| 3 3 | 1 1 | 61 | | 0.661129 |
| 3 3 | 2 1 | 62 | | -0.210966 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023416
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2802254647 7.6253227846
2 0.5257861755 14.3073696352
3 0.6976753632 18.9847123629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.967023544414005
@@ 2 2 -123.721462833535924
@@ 2 3 -123.549573645849009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.078536 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087085 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.087363 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.056844 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.057140 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.044728 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.056844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8452 %
Double Excitation Contribution : 9.1548 %
||T1||/||T2|| : 3.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.941773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.254095 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075226 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.072685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190626
Printed all double excitations greater than 0.060514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8908 %
Double Excitation Contribution : 15.1092 %
||T1||/||T2|| : 2.3703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.228089 |
| 2 1 | 1 4 | 16 | | -0.859027 |
| 2 1 | 2 4 | 17 | | 0.226196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077975 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.272053 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.156580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.184272
Printed all double excitations greater than 0.077741
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1757527302 4.7824750663
2 0.5015457712 13.6477546795
3 0.6765169385 18.4089623382
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.071496278924940
@@ 2 2 -123.745703237867033
@@ 2 3 -123.570732070579510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5334 %
Double Excitation Contribution (+/-): 0.0542 % / 0.4124 %
||T1||/||T2|| : 14.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950166 |
| 2 1 | 2 5 | 22 | | -0.299198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018857 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030633 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.0701 % / 0.6337 %
||T1||/||T2|| : 11.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.290789 |
| 2 1 | 2 5 | 22 | | 0.952476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023984 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017300 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033990 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030412 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.025686 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030428 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0145 %
Double Excitation Contribution (+/-): 0.4670 % / 1.5185 %
||T1||/||T2|| : 7.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.932390 |
| 2 1 | 2 4 | 17 | | 0.293744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.031608 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034753 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030610 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.044327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028182
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2802254647 7.6253227846
2 0.5257861755 14.3073696352
3 0.6976753632 18.9847123629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.967023544414005
@@ 3 2 -123.721462833535924
@@ 3 3 -123.549573645848994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.078536 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087085 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.087363 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.056844 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.057140 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.044728 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.056844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8452 %
Double Excitation Contribution : 9.1548 %
||T1||/||T2|| : 3.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.941773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.254095 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075226 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.072685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190626
Printed all double excitations greater than 0.060514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8908 %
Double Excitation Contribution : 15.1092 %
||T1||/||T2|| : 2.3703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.228089 |
| 3 1 | 1 4 | 16 | | -0.859027 |
| 3 1 | 2 4 | 17 | | 0.226196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077975 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.272053 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.156580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.184272
Printed all double excitations greater than 0.077741
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1757527302 4.7824750663
2 0.5015457712 13.6477546795
3 0.6765169385 18.4089623382
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.071496278924940
@@ 3 2 -123.745703237867048
@@ 3 3 -123.570732070579510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5334 %
Double Excitation Contribution (+/-): 0.0542 % / 0.4124 %
||T1||/||T2|| : 14.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950166 |
| 3 1 | 2 5 | 22 | | -0.299198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018857 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030633 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.0701 % / 0.6337 %
||T1||/||T2|| : 11.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.290789 |
| 3 1 | 2 5 | 22 | | 0.952476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023984 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017300 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033990 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030412 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.025686 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017209 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0145 %
Double Excitation Contribution (+/-): 0.4670 % / 1.5185 %
||T1||/||T2|| : 7.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.932390 |
| 3 1 | 2 4 | 17 | | 0.293744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034753 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.031608 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030610 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.044327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028182
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.5291211987 14.3981202327
2 0.6112694130 16.6334868540
3 0.6265000510 17.0479335941
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.718127810339752
@@ 4 2 -123.635979596046852
@@ 4 3 -123.620748958130719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2866 %
Double Excitation Contribution : 84.7134 %
||T1||/||T2|| : 0.4248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.222358 |
| 3 2 | 1 1 | 11 | | -0.222358 |
| 4 1 | 1 5 | 9 | | -0.213375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.808881 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.296019 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.296019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.078196
Printed all double excitations greater than 0.184080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8479 %
Double Excitation Contribution : 5.1521 %
||T1||/||T2|| : 4.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.660333 |
| 3 2 | 1 1 | 11 | | -0.660333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.055033 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.055033 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.055033 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.055033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.194780
Printed all double excitations greater than 0.045396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5404 %
Double Excitation Contribution : 17.4596 %
||T1||/||T2|| : 2.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.612835 |
| 3 2 | 1 1 | 11 | | 0.612835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.320659 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.108030 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.108030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.181703
Printed all double excitations greater than 0.083569
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.5162469995 14.0477954500
2 0.5912703560 16.0892848288
3 0.6216911859 16.9170777187
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.731002009608943
@@ 4 2 -123.655978653094877
@@ 4 3 -123.625557823213740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2841 %
Double Excitation Contribution (+/-): 0.5249 % / 70.1910 %
||T1||/||T2|| : 0.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.367374 |
| 3 2 | 1 1 | 11 | | -0.367374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.735914 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.268731 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.268731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.108230
Printed all double excitations greater than 0.168185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5001 %
Double Excitation Contribution (+/-): 0.3298 % / 1.1701 %
||T1||/||T2|| : 8.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666722 |
| 2 3 | 2 1 | 17 | | -0.201626 |
| 3 2 | 1 1 | 11 | | 0.666722 |
| 3 2 | 2 1 | 12 | | -0.201626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.026499 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.026499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1899 %
Double Excitation Contribution (+/-): 0.3251 % / 4.4850 %
||T1||/||T2|| : 4.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.660397 |
| 3 2 | 1 1 | 11 | | 0.660397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.160404 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.053265 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.053265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043864
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.2472490090854222
Iter. 1: Coupled cluster CC3 energy : -124.2524683722848238
Iter. 2: Coupled cluster CC3 energy : -124.2523482311336807
Iter. 3: Coupled cluster CC3 energy : -124.2526444197073090
Iter. 4: Coupled cluster CC3 energy : -124.2526783932697185
Iter. 5: Coupled cluster CC3 energy : -124.2526761782428508
Iter. 6: Coupled cluster CC3 energy : -124.2526758740142157
Iter. 7: Coupled cluster CC3 energy : -124.2526759087439814
Iter. 8: Coupled cluster CC3 energy : -124.2526758910312168
Iter. 9: Coupled cluster CC3 energy : -124.2526758965287144
CC3 energy converged to within 0.10D-07 is -124.252675896529
Final 2-norm of the CC vector function: 2.14672326D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2472490091
Total CC3 energy: -124.2526758965
+--------------------------------------------+
! 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: 3902
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= 0.570124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3729662845 10.1489288656
2 0.5001820183 13.6106450745
3 0.5504954338 14.9797427545
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.879709612002529
@@ 1 2 -123.752493878241012
@@ 1 3 -123.702180462746853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0787 %
Double Excitation Contribution : 4.9213 %
||T1||/||T2|| : 4.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.971955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062918 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138653 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058795 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044689 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058799 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044689 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6705 %
Double Excitation Contribution : 84.3295 %
||T1||/||T2|| : 0.4311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.246683 |
| 2 2 | 1 1 | 56 | | 0.209753 |
| 3 3 | 1 1 | 61 | | -0.209753 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522419 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.370882 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.522419 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.370882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.079172
Printed all double excitations greater than 0.183662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.4974 %
Double Excitation Contribution : 74.5026 %
||T1||/||T2|| : 0.5850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.435425 |
| 1 1 | 3 5 | 47 | | 0.117503 |
| 2 2 | 1 1 | 56 | | -0.144567 |
| 3 3 | 1 1 | 61 | | -0.144567 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.464187 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.376755 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.464187 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.376755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.100990
Printed all double excitations greater than 0.172630
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= 0.550495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373020 10.150398
2 0.500379 13.615997
3 0.550665 14.984352
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= 0.550665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373020 10.150388
2 0.500377 13.615958
3 0.550664 14.984322
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.702012165268414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0825 %
Double Excitation Contribution : 4.9175 %
||T1||/||T2|| : 4.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.971973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062870 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138621 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058805 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044653 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058765 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044653 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6855 %
Double Excitation Contribution : 84.3145 %
||T1||/||T2|| : 0.4313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.246810 |
| 2 2 | 1 1 | 56 | | 0.209849 |
| 3 3 | 1 1 | 61 | | -0.209849 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522318 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.370928 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.522318 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.370928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.079210
Printed all double excitations greater than 0.183646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7280 %
Double Excitation Contribution : 74.2720 %
||T1||/||T2|| : 0.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.437797 |
| 1 1 | 3 5 | 47 | | 0.117407 |
| 2 2 | 1 1 | 56 | | -0.144894 |
| 3 3 | 1 1 | 61 | | -0.144894 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.463122 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.376535 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.463122 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.376535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.101445
Printed all double excitations greater than 0.172362
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= 0.500377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373154 10.154045
2 0.500879 13.629617
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= 0.500879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373153 10.154014
2 0.500875 13.629506
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.751800749097683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0940 %
Double Excitation Contribution : 4.9060 %
||T1||/||T2|| : 4.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.972029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062743 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138538 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058809 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044527 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058644 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044527 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7514 %
Double Excitation Contribution : 84.2486 %
||T1||/||T2|| : 0.4324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.247147 |
| 2 2 | 1 1 | 56 | | 0.210389 |
| 3 3 | 1 1 | 61 | | -0.210389 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.521953 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.371013 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.521953 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.371013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.079376
Printed all double excitations greater than 0.183574
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373471 10.162654
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373470 10.162636
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.879205867021241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1201 %
Double Excitation Contribution : 4.8799 %
||T1||/||T2|| : 4.4150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.972153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062478 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138368 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058823 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044232 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058369 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044232 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044181
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.568810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3397940899 9.2462675334
2 0.4797740243 13.0553153090
3 0.5710236281 15.5383433363
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.912881806597909
@@ 1 2 -123.772901872234442
@@ 1 3 -123.681652268461761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9963 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8533 %
||T1||/||T2|| : 9.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048875 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032881 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021952 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028442 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021952 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3276 %
Double Excitation Contribution (+/-): 0.0428 % / 0.6297 %
||T1||/||T2|| : 12.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020515 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016544 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043584 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2198 %
Double Excitation Contribution (+/-): 0.7578 % / 1.0224 %
||T1||/||T2|| : 7.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.659176 |
| 2 2 | 2 1 | 57 | | -0.212360 |
| 3 3 | 1 1 | 61 | | 0.659184 |
| 3 3 | 2 1 | 62 | | -0.212362 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027308 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027308 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
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= 0.571024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339790 9.246144
2 0.479773 13.055298
3 0.571029 15.538480
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.681647259511735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9963 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8533 %
||T1||/||T2|| : 9.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048875 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032881 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021952 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028442 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021952 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3276 %
Double Excitation Contribution (+/-): 0.0428 % / 0.6297 %
||T1||/||T2|| : 12.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020515 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016544 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043584 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2198 %
Double Excitation Contribution (+/-): 0.7578 % / 1.0224 %
||T1||/||T2|| : 7.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.659177 |
| 2 2 | 2 1 | 57 | | -0.212360 |
| 3 3 | 1 1 | 61 | | 0.659184 |
| 3 3 | 2 1 | 62 | | -0.212363 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027308 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027308 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
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= 0.479773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340030 9.252679
2 0.479816 13.056444
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.772860389051232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0004 %
Double Excitation Contribution (+/-): 0.1496 % / 0.8499 %
||T1||/||T2|| : 9.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048832 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032873 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021850 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028351 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021850 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3288 %
Double Excitation Contribution (+/-): 0.0426 % / 0.6286 %
||T1||/||T2|| : 12.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020481 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016542 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043568 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016386
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340369 9.261923
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340369 9.261908
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.912307045244134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0065 %
Double Excitation Contribution (+/-): 0.1485 % / 0.8449 %
||T1||/||T2|| : 9.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048768 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032861 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021698 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028216 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021698 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019935
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.697675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2772803856 7.5451831069
2 0.5236188785 14.2483944814
3 0.6723590063 18.2958192476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.975395510913543
@@ 2 2 -123.729057018065987
@@ 2 3 -123.580316890223855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9022 %
Double Excitation Contribution : 5.0978 %
||T1||/||T2|| : 4.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086743 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090232 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089245 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057232 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056364 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052908 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.045157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7703 %
Double Excitation Contribution : 10.2297 %
||T1||/||T2|| : 2.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.936660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269572 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080117 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189494
Printed all double excitations greater than 0.063968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8525 %
Double Excitation Contribution : 89.1475 %
||T1||/||T2|| : 0.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.278099 |
| 2 1 | 1 4 | 16 | | 0.123649 |
| 2 1 | 3 5 | 23 | | 0.081527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.819280 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.065886
Printed all double excitations greater than 0.188836
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= 0.672359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277335 7.546670
2 0.523655 14.249380
3 0.672720 18.305648
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= 0.672720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277334 7.546651
2 0.523655 14.249367
3 0.672715 18.305511
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.579960743229265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9062 %
Double Excitation Contribution : 5.0938 %
||T1||/||T2|| : 4.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086669 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090199 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089234 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057227 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056360 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052863 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7765 %
Double Excitation Contribution : 10.2235 %
||T1||/||T2|| : 2.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.936690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269488 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080082 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189501
Printed all double excitations greater than 0.063948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9640 %
Double Excitation Contribution : 89.0360 %
||T1||/||T2|| : 0.3509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.279266 |
| 2 1 | 1 4 | 16 | | 0.125343 |
| 2 1 | 3 5 | 23 | | 0.081535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.818572 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.066224
Printed all double excitations greater than 0.188718
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= 0.523655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277636 7.554862
2 0.523854 14.254788
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= 0.523854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277636 7.554852
2 0.523854 14.254782
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.728822281682739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9318 %
Double Excitation Contribution : 5.0682 %
||T1||/||T2|| : 4.3279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086225 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090095 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089191 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057204 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056362 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052432 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8274 %
Double Excitation Contribution : 10.1726 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.936937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.268757 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.079950 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.076864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278067 7.566593
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278067 7.566575
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.974609374920163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9680 %
Double Excitation Contribution : 5.0320 %
||T1||/||T2|| : 4.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085607 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.089937 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089119 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057163 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056349 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.051848 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194903
Printed all double excitations greater than 0.044864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.676517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1745480873 4.7496950669
2 0.4994791963 13.5915203148
3 0.6570505421 17.8792547464
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.078127809219851
@@ 2 2 -123.753196700249987
@@ 2 3 -123.595625354431164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4712 %
Double Excitation Contribution (+/-): 0.0619 % / 0.4669 %
||T1||/||T2|| : 13.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951124 |
| 2 1 | 2 5 | 22 | | -0.295400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021274 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019757 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016405 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1806 %
Double Excitation Contribution (+/-): 0.0880 % / 0.7315 %
||T1||/||T2|| : 11.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.286945 |
| 2 1 | 2 5 | 22 | | 0.953121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036721 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030614 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026056 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.035306 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.020131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0950 %
Double Excitation Contribution (+/-): 0.6313 % / 69.2737 %
||T1||/||T2|| : 0.6561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.539513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731965 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.109718
Printed all double excitations greater than 0.167218
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= 0.657051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174570 4.750287
2 0.499500 13.592073
3 0.657317 17.886509
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= 0.657317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174570 4.750279
2 0.499499 13.592066
3 0.657314 17.886434
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.595361508310887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4712 %
Double Excitation Contribution (+/-): 0.0619 % / 0.4669 %
||T1||/||T2|| : 13.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951116 |
| 2 1 | 2 5 | 22 | | -0.295425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021268 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019753 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016406 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1807 %
Double Excitation Contribution (+/-): 0.0880 % / 0.7314 %
||T1||/||T2|| : 11.0023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.286966 |
| 2 1 | 2 5 | 22 | | 0.953115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036710 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030616 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026055 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.035306 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.020131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2524 %
Double Excitation Contribution (+/-): 0.6288 % / 69.1189 %
||T1||/||T2|| : 0.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.540939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731024 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.110004
Printed all double excitations greater than 0.167030
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= 0.499499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756091
2 0.499728 13.598299
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= 0.499728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756085
2 0.499728 13.598294
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.752947782303067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4745 %
Double Excitation Contribution (+/-): 0.0615 % / 0.4640 %
||T1||/||T2|| : 13.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951056 |
| 2 1 | 2 5 | 22 | | -0.295657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021167 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031567 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019737 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016251 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1872 %
Double Excitation Contribution (+/-): 0.0868 % / 0.7261 %
||T1||/||T2|| : 11.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.287250 |
| 2 1 | 2 5 | 22 | | 0.953061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024513 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036623 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030599 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026049 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.035034 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018031
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175145 4.765929
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175144 4.765921
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.077531500586986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4798 %
Double Excitation Contribution (+/-): 0.0608 % / 0.4594 %
||T1||/||T2|| : 13.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950971 |
| 2 1 | 2 5 | 22 | | -0.295988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021000 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031487 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019718 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016001 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.697675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2772803856 7.5451831069
2 0.5236188785 14.2483944814
3 0.6723590063 18.2958192476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.975395510913543
@@ 3 2 -123.729057018065987
@@ 3 3 -123.580316890223855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9022 %
Double Excitation Contribution : 5.0978 %
||T1||/||T2|| : 4.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086743 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090232 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089245 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057232 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056364 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052908 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.045157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7703 %
Double Excitation Contribution : 10.2297 %
||T1||/||T2|| : 2.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.936660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269572 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080117 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189494
Printed all double excitations greater than 0.063968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8525 %
Double Excitation Contribution : 89.1475 %
||T1||/||T2|| : 0.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.278099 |
| 3 1 | 1 4 | 16 | | 0.123649 |
| 3 1 | 3 5 | 23 | | 0.081527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.819280 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.065886
Printed all double excitations greater than 0.188836
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= 0.672359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277335 7.546670
2 0.523655 14.249380
3 0.672720 18.305648
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= 0.672720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277334 7.546651
2 0.523655 14.249367
3 0.672715 18.305511
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.579960743229265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9062 %
Double Excitation Contribution : 5.0938 %
||T1||/||T2|| : 4.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086669 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090199 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089234 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057227 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056360 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052863 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7765 %
Double Excitation Contribution : 10.2235 %
||T1||/||T2|| : 2.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.936690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269488 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080082 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189501
Printed all double excitations greater than 0.063948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9640 %
Double Excitation Contribution : 89.0360 %
||T1||/||T2|| : 0.3509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.279266 |
| 3 1 | 1 4 | 16 | | 0.125343 |
| 3 1 | 3 5 | 23 | | 0.081535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.818572 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.066224
Printed all double excitations greater than 0.188718
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= 0.523655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277636 7.554862
2 0.523854 14.254788
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= 0.523854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277636 7.554852
2 0.523854 14.254782
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.728822281682753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9318 %
Double Excitation Contribution : 5.0682 %
||T1||/||T2|| : 4.3279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086225 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090095 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089191 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057204 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056362 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052432 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8274 %
Double Excitation Contribution : 10.1726 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.936937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.268757 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.079950 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.076864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278067 7.566593
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278067 7.566575
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.974609374920163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9680 %
Double Excitation Contribution : 5.0320 %
||T1||/||T2|| : 4.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085607 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.089937 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089119 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057163 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056349 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.051848 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194903
Printed all double excitations greater than 0.044864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.676517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1745480873 4.7496950669
2 0.4994791963 13.5915203148
3 0.6570505421 17.8792547464
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.078127809219851
@@ 3 2 -123.753196700250001
@@ 3 3 -123.595625354431164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4712 %
Double Excitation Contribution (+/-): 0.0619 % / 0.4669 %
||T1||/||T2|| : 13.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951124 |
| 3 1 | 2 5 | 22 | | -0.295400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021274 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019757 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016405 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1806 %
Double Excitation Contribution (+/-): 0.0880 % / 0.7315 %
||T1||/||T2|| : 11.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.286945 |
| 3 1 | 2 5 | 22 | | 0.953121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036721 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030614 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026056 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.020131 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.035306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0950 %
Double Excitation Contribution (+/-): 0.6313 % / 69.2737 %
||T1||/||T2|| : 0.6561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.539513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731965 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.109718
Printed all double excitations greater than 0.167218
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= 0.657051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174570 4.750287
2 0.499500 13.592073
3 0.657317 17.886509
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= 0.657317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174570 4.750279
2 0.499499 13.592066
3 0.657314 17.886434
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.595361508310887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4712 %
Double Excitation Contribution (+/-): 0.0619 % / 0.4669 %
||T1||/||T2|| : 13.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951116 |
| 3 1 | 2 5 | 22 | | -0.295425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021268 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019753 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016406 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1807 %
Double Excitation Contribution (+/-): 0.0880 % / 0.7314 %
||T1||/||T2|| : 11.0023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.286966 |
| 3 1 | 2 5 | 22 | | 0.953115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036710 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030616 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026055 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.020131 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.035306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2524 %
Double Excitation Contribution (+/-): 0.6288 % / 69.1189 %
||T1||/||T2|| : 0.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.540939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731024 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.110004
Printed all double excitations greater than 0.167030
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= 0.499499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756091
2 0.499728 13.598299
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= 0.499728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174783 4.756085
2 0.499728 13.598294
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.752947782303082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4745 %
Double Excitation Contribution (+/-): 0.0615 % / 0.4640 %
||T1||/||T2|| : 13.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951056 |
| 3 1 | 2 5 | 22 | | -0.295657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021167 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031567 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019737 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016251 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1872 %
Double Excitation Contribution (+/-): 0.0868 % / 0.7261 %
||T1||/||T2|| : 11.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.287250 |
| 3 1 | 2 5 | 22 | | 0.953061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024513 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036623 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030599 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026049 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019956 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.035034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018031
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175145 4.765929
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175144 4.765921
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.077531500586986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4798 %
Double Excitation Contribution (+/-): 0.0608 % / 0.4594 %
||T1||/||T2|| : 13.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950971 |
| 3 1 | 2 5 | 22 | | -0.295988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021000 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031487 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019718 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016001 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014425
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.626500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4995896334 13.5945254611
2 0.6114633153 16.6387632026
3 0.6236800442 16.9711973059
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.753086263152071
@@ 4 2 -123.641212581241689
@@ 4 3 -123.628995852360674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0722 %
Double Excitation Contribution : 89.9278 %
||T1||/||T2|| : 0.3347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.168074 |
| 3 2 | 1 1 | 11 | | -0.168074 |
| 4 1 | 1 5 | 9 | | -0.197927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840268 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.297946 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.297946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.063473
Printed all double excitations greater than 0.189661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2346 %
Double Excitation Contribution : 6.7654 %
||T1||/||T2|| : 3.7123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.653686 |
| 3 2 | 1 1 | 11 | | -0.653686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.067894 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.052446 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067894 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067894 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.052446 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.067894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.193116
Printed all double excitations greater than 0.052021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5790 %
Double Excitation Contribution : 13.4210 %
||T1||/||T2|| : 2.5399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.628987 |
| 3 2 | 1 1 | 11 | | 0.628987 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.238503 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.074258 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.074258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.186096
Printed all double excitations greater than 0.073269
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= 0.623680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499620 13.595340
2 0.611464 16.638793
3 0.623682 16.971238
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.628994354085734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0740 %
Double Excitation Contribution : 89.9260 %
||T1||/||T2|| : 0.3347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.168101 |
| 3 2 | 1 1 | 11 | | -0.168101 |
| 4 1 | 1 5 | 9 | | -0.197925 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840259 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.297943 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.297943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.063479
Printed all double excitations greater than 0.189659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2346 %
Double Excitation Contribution : 6.7654 %
||T1||/||T2|| : 3.7123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.653686 |
| 3 2 | 1 1 | 11 | | -0.653686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.067894 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.052446 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067894 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067894 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.052446 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.067894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.193116
Printed all double excitations greater than 0.052021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5761 %
Double Excitation Contribution : 13.4239 %
||T1||/||T2|| : 2.5396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.628976 |
| 3 2 | 1 1 | 11 | | 0.628976 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.238556 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.074277 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.074277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.186093
Printed all double excitations greater than 0.073277
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= 0.611464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499750 13.598900
2 0.611478 16.639173
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.641197525665504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0802 %
Double Excitation Contribution : 89.9198 %
||T1||/||T2|| : 0.3348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.168149 |
| 3 2 | 1 1 | 11 | | -0.168149 |
| 4 1 | 1 5 | 9 | | -0.197995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840204 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.297971 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.297971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.063499
Printed all double excitations greater than 0.189652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2430 %
Double Excitation Contribution : 6.7570 %
||T1||/||T2|| : 3.7148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.653719 |
| 3 2 | 1 1 | 11 | | -0.653719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.067819 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.052410 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067819 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067819 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.052410 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.067819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.193125
Printed all double excitations greater than 0.051989
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500885 13.629761
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500874 13.629463
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.751802336478818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1869 %
Double Excitation Contribution : 89.8131 %
||T1||/||T2|| : 0.3368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.169233 |
| 3 2 | 1 1 | 11 | | -0.169233 |
| 4 1 | 1 5 | 9 | | -0.198681 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.839342 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.298298 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.298298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.063834
Printed all double excitations greater than 0.189540
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.621691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4841821257 13.1752658510
2 0.5926306189 16.1262994653
3 0.6191684560 16.8484307479
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.768493770791139
@@ 4 2 -123.660045277636385
@@ 4 3 -123.633507440493986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9306 %
Double Excitation Contribution (+/-): 0.7279 % / 81.3415 %
||T1||/||T2|| : 0.4674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.287556 |
| 3 2 | 1 1 | 11 | | -0.287556 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.797184 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283532 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.084689
Printed all double excitations greater than 0.181184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0305 %
Double Excitation Contribution (+/-): 0.4247 % / 1.5447 %
||T1||/||T2|| : 7.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.664182 |
| 2 3 | 2 1 | 17 | | -0.203359 |
| 3 2 | 1 1 | 11 | | 0.664182 |
| 3 2 | 2 1 | 12 | | -0.203359 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032949 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1893 %
Double Excitation Contribution (+/-): 0.4289 % / 3.3818 %
||T1||/||T2|| : 5.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.662906 |
| 3 2 | 1 1 | 11 | | 0.662906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.115258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039042
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= 0.619168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484210 13.176033
2 0.592625 16.126148
3 0.619164 16.848310
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.633511867902001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9371 %
Double Excitation Contribution (+/-): 0.7279 % / 81.3351 %
||T1||/||T2|| : 0.4675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.287608 |
| 3 2 | 1 1 | 11 | | -0.287608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.797151 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283520 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.084704
Printed all double excitations greater than 0.181177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0305 %
Double Excitation Contribution (+/-): 0.4247 % / 1.5447 %
||T1||/||T2|| : 7.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.664182 |
| 2 3 | 2 1 | 17 | | -0.203359 |
| 3 2 | 1 1 | 11 | | 0.664182 |
| 3 2 | 2 1 | 12 | | -0.203359 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032949 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1885 %
Double Excitation Contribution (+/-): 0.4289 % / 3.3826 %
||T1||/||T2|| : 5.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.662903 |
| 3 2 | 1 1 | 11 | | 0.662903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.115285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039046
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= 0.592625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484506 13.184073
2 0.592640 16.126558
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.660035791179297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9815 %
Double Excitation Contribution (+/-): 0.7255 % / 81.2930 %
||T1||/||T2|| : 0.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.287956 |
| 3 2 | 1 1 | 11 | | -0.287956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.796857 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283583 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.084809
Printed all double excitations greater than 0.181128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0350 %
Double Excitation Contribution (+/-): 0.4238 % / 1.5411 %
||T1||/||T2|| : 7.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.664204 |
| 2 3 | 2 1 | 17 | | -0.203355 |
| 3 2 | 1 1 | 11 | | 0.664204 |
| 3 2 | 2 1 | 12 | | -0.203355 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032876 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028035
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485658 13.215430
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485648 13.215158
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.767027747750561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1913 %
Double Excitation Contribution (+/-): 0.7177 % / 81.0910 %
||T1||/||T2|| : 0.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.289612 |
| 3 2 | 1 1 | 11 | | -0.289612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.795605 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283627 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.085303
Printed all double excitations greater than 0.180896
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9834794102
Total MP2 energy: -124.2331113144
Total CC2 energy: -124.2357510472
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3767846 | 10.25283 | 82694.664 | 97.71 |
| ^1A1 | 2 | 0.5871462 | 15.97706 | 128863.686 | 97.88 |
| ^1A1 | 3 | 0.6128692 | 16.67702 | 134509.232 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3408044 | 9.27376 | 74797.909 | 99.53 |
| ^3A1 | 2 | 0.4740827 | 12.90045 | 104049.129 | 99.82 |
| ^3A1 | 3 | 0.5705220 | 15.52469 | 125215.114 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2811719 | 7.65108 | 61710.102 | 97.64 |
| ^1B1 | 2 | 0.5355379 | 14.57273 | 117536.986 | 97.57 |
| ^1B1 | 3 | 0.6900285 | 18.77663 | 151443.746 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1696563 | 4.61658 | 37235.245 | 99.74 |
| ^3B1 | 2 | 0.4981171 | 13.55446 | 109324.072 | 99.74 |
| ^3B1 | 3 | 0.6689443 | 18.20290 | 146816.299 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2811719 | 7.65108 | 61710.102 | 97.64 |
| ^1B2 | 2 | 0.5355379 | 14.57273 | 117536.986 | 97.57 |
| ^1B2 | 3 | 0.6900285 | 18.77663 | 151443.746 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1696563 | 4.61658 | 37235.245 | 99.74 |
| ^3B2 | 2 | 0.4981171 | 13.55446 | 109324.072 | 99.74 |
| ^3B2 | 3 | 0.6689443 | 18.20290 | 146816.299 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6110688 | 16.62803 | 134114.101 | 96.02 |
| ^1A2 | 2 | 0.6128699 | 16.67704 | 134509.401 | 95.37 |
| ^1A2 | 3 | 0.8798942 | 23.94314 | 193114.444 | 80.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5916414 | 16.09938 | 129850.278 | 98.78 |
| ^3A2 | 2 | 0.6091552 | 16.57596 | 133694.102 | 98.55 |
| ^3A2 | 3 | 0.8617124 | 23.44839 | 189124.002 | 99.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8589664320
2 ^1A1 -123.6486048874
3 ^1A1 -123.6228818874
1 ^3A1 -123.8949466937
2 ^3A1 -123.7616683302
3 ^3A1 -123.6652290047
1 ^1B1 -123.9545791305
2 ^1B1 -123.7002131282
3 ^1B1 -123.5457225614
1 ^3B1 -124.0660947853
2 ^3B1 -123.7376339202
3 ^3B1 -123.5668067607
1 ^1B2 -123.9545791305
2 ^1B2 -123.7002131282
3 ^1B2 -123.5457225614
1 ^3B2 -124.0660947853
2 ^3B2 -123.7376339202
3 ^3B2 -123.5668067607
1 ^1A2 -123.6246822375
2 ^1A2 -123.6228811166
3 ^1A2 -123.3558568900
1 ^3A2 -123.6441096412
2 ^3A2 -123.6265958901
3 ^3A2 -123.3740386820
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2357510472
Total CCSD energy: -124.2472490091
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3774769 | 10.27167 | 82846.602 | 95.71 |
| ^1A1 | 2 | 0.5291211 | 14.39812 | 116128.665 | 22.76 |
| ^1A1 | 3 | 0.5701242 | 15.51387 | 125127.806 | 70.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3443349 | 9.36983 | 75572.773 | 99.13 |
| ^3A1 | 2 | 0.4799129 | 13.05909 | 105328.710 | 99.41 |
| ^3A1 | 3 | 0.5688099 | 15.47811 | 124839.349 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2802255 | 7.62532 | 61502.380 | 95.40 |
| ^1B1 | 2 | 0.5257862 | 14.30737 | 115396.726 | 90.85 |
| ^1B1 | 3 | 0.6976754 | 18.98471 | 153122.042 | 84.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1757527 | 4.78248 | 38573.265 | 99.53 |
| ^3B1 | 2 | 0.5015458 | 13.64775 | 110076.572 | 99.30 |
| ^3B1 | 3 | 0.6765169 | 18.40896 | 148478.304 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2802255 | 7.62532 | 61502.380 | 95.40 |
| ^1B2 | 2 | 0.5257862 | 14.30737 | 115396.726 | 90.85 |
| ^1B2 | 3 | 0.6976754 | 18.98471 | 153122.042 | 84.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1757527 | 4.78248 | 38573.265 | 99.53 |
| ^3B2 | 2 | 0.5015458 | 13.64775 | 110076.572 | 99.30 |
| ^3B2 | 3 | 0.6765169 | 18.40896 | 148478.304 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5291212 | 14.39812 | 116128.679 | 15.29 |
| ^1A2 | 2 | 0.6112694 | 16.63349 | 134158.128 | 94.85 |
| ^1A2 | 3 | 0.6265001 | 17.04793 | 137500.866 | 82.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5162470 | 14.04780 | 113303.119 | 29.28 |
| ^3A2 | 2 | 0.5912704 | 16.08928 | 129768.842 | 98.50 |
| ^3A2 | 3 | 0.6216912 | 16.91708 | 136445.443 | 95.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8697721108
2 ^1A1 -123.7181278735
3 ^1A1 -123.6771247700
1 ^3A1 -123.9029141154
2 ^3A1 -123.7673360921
3 ^3A1 -123.6784390791
1 ^1B1 -123.9670235444
2 ^1B1 -123.7214628335
3 ^1B1 -123.5495736458
1 ^3B1 -124.0714962789
2 ^3B1 -123.7457032379
3 ^3B1 -123.5707320706
1 ^1B2 -123.9670235444
2 ^1B2 -123.7214628335
3 ^1B2 -123.5495736458
1 ^3B2 -124.0714962789
2 ^3B2 -123.7457032379
3 ^3B2 -123.5707320706
1 ^1A2 -123.7181278103
2 ^1A2 -123.6359795960
3 ^1A2 -123.6207489581
1 ^3A2 -123.7310020096
2 ^3A2 -123.6559786531
3 ^3A2 -123.6255578232
Total SCF energy: -123.9834794102
Total RSTAR energy: -124.2472490091
Total CC3 energy: -124.2526758965
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3734700 | 10.16264 | 81967.196 | 95.12 |
| ^1A1 | 2 | 0.5008751 | 13.62951 | 109929.387 | 15.75 |
| ^1A1 | 3 | 0.5506637 | 14.98432 | 120856.718 | 25.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3403689 | 9.26191 | 74702.327 | 99.01 |
| ^3A1 | 2 | 0.4798155 | 13.05644 | 105307.331 | 99.33 |
| ^3A1 | 3 | 0.5710286 | 15.53848 | 125326.298 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2780665 | 7.56657 | 61028.547 | 94.97 |
| ^1B1 | 2 | 0.5238536 | 14.25478 | 114972.578 | 89.83 |
| ^1B1 | 3 | 0.6727152 | 18.30551 | 147643.909 | 10.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1751444 | 4.76592 | 38439.751 | 99.48 |
| ^3B1 | 2 | 0.4997281 | 13.59829 | 109677.643 | 99.19 |
| ^3B1 | 3 | 0.6573144 | 17.88643 | 144263.832 | 30.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2780665 | 7.56657 | 61028.547 | 94.97 |
| ^1B2 | 2 | 0.5238536 | 14.25478 | 114972.578 | 89.83 |
| ^1B2 | 3 | 0.6727152 | 18.30551 | 147643.909 | 10.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1751444 | 4.76592 | 38439.751 | 99.48 |
| ^3B2 | 2 | 0.4997281 | 13.59829 | 109677.643 | 99.19 |
| ^3B2 | 3 | 0.6573144 | 17.88643 | 144263.832 | 30.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5008736 | 13.62946 | 109929.039 | 10.19 |
| ^1A2 | 2 | 0.6114784 | 16.63917 | 134203.989 | 93.24 |
| ^1A2 | 3 | 0.6236815 | 16.97124 | 136882.275 | 86.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4856481 | 13.21516 | 106587.447 | 18.19 |
| ^3A2 | 2 | 0.5926401 | 16.12656 | 130069.467 | 98.04 |
| ^3A2 | 3 | 0.6191640 | 16.84831 | 135890.796 | 96.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8792058670
2 ^1A1 -123.7518007491
3 ^1A1 -123.7020121653
1 ^3A1 -123.9123070452
2 ^3A1 -123.7728603891
3 ^3A1 -123.6816472595
1 ^1B1 -123.9746093749
2 ^1B1 -123.7288222817
3 ^1B1 -123.5799607432
1 ^3B1 -124.0775315006
2 ^3B1 -123.7529477823
3 ^3B1 -123.5953615083
1 ^1B2 -123.9746093749
2 ^1B2 -123.7288222817
3 ^1B2 -123.5799607432
1 ^3B2 -124.0775315006
2 ^3B2 -123.7529477823
3 ^3B2 -123.5953615083
1 ^1A2 -123.7518023365
2 ^1A2 -123.6411975257
3 ^1A2 -123.6289943541
1 ^3A2 -123.7670277478
2 ^3A2 -123.6600357912
3 ^3A2 -123.6335118679
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1368.711 180.235
Date and time (Linux) : Wed Oct 9 15:34:36 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 49 seconds
Total wall time used in DALTON: 3 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 15:34:36 2019
Host name : nazare076.cluster
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