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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-18.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 16:44:32 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.48545441 Isotope 1
3 : 0.00000000 0.00000000 -1.31454559 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3145455933
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.648794 0.000000 1.000000 0.000000
IC 4.648794 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 108711.85 MHz ( 3.626237 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li 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 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li 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 0.42545288 1.08139329 3.60713973
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: 0.08 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
-26.383914 -2.750428 -1.457488 -0.612589 -0.179786
-0.104995
Huckel EWMO eigenvalues for symmetry : 2
-0.743120 -0.116880
Huckel EWMO eigenvalues for symmetry : 3
-0.743120 -0.116880
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:32 2019
Host name : nazare072.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 12
@ 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 6 | 4 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 -106.312291778 1.59D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.954421
@ MULPOP Li 0.58; F -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.421320635 5.29D-01 -1.09D-01 4 1 1 0
Virial theorem: -V/T = 1.978639
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.439942362 1.82D-01 -1.86D-02 4 1 1 0
Virial theorem: -V/T = 1.970767
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.444726874 6.26D-02 -4.78D-03 4 1 1 0
Virial theorem: -V/T = 1.973430
@ MULPOP Li 0.60; F -0.60;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.445715296 1.62D-02 -9.88D-04 4 1 1 0
Virial theorem: -V/T = 1.973262
@ MULPOP Li 0.60; F -0.60;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.445801372 3.91D-03 -8.61D-05 4 1 1 0
Virial theorem: -V/T = 1.973242
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 7 -106.445804847 9.62D-04 -3.47D-06 4 1 1 0
Virial theorem: -V/T = 1.973290
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 8 -106.445805003 1.36D-04 -1.56D-07 4 1 1 0
Virial theorem: -V/T = 1.973283
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 9 -106.445805007 1.54D-05 -4.34D-09 4 1 1 0
Virial theorem: -V/T = 1.973283
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 10 -106.445805007 3.77D-06 -3.71D-11 4 1 1 0
Virial theorem: -V/T = 1.973283
@ MULPOP Li 0.60; F -0.60;
-----------------------------------------------------------------------------
@ 11 -106.445805007 8.14D-07 -1.85D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.445805006943 8.14D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.10824083 -2.51915587 -1.38119557 -0.46908277 0.01437499
0.08164193 0.15427687 0.33846215 0.37965109 0.49481867
0.78825114 1.99310866 2.48665538 4.06805056 4.20782487
8.27979612
2 B1 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095
3.99549246
3 B2 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095
3.99549246
4 A2 0.37965109 4.06805056
E(LUMO) : 0.01437499 au (symmetry 1)
- E(HOMO) : -0.46908277 au (symmetry 1)
------------------------------------------
gap : 0.48345776 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.445805006943
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -121.445805006943
@ Final gradient norm: 0.000000813793
Date and time (Linux) : Wed Oct 9 16:44:32 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0006 0.9169 0.4208 -0.5344 0.1398 -0.2250 0.1544
2 Li :s 0.0019 -0.0188 0.0864 -0.3773 0.0385 -0.3084 0.7660
3 Li :s -0.0002 -0.0038 0.0133 -0.1035 -0.9467 0.6886 -1.4448
4 Li :pz 0.0006 0.0019 -0.0623 0.1212 0.0576 -0.3570 -0.7705
5 Li :pz -0.0002 -0.0011 0.0193 -0.0932 0.5371 1.0059 0.4031
6 Li :dxx -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928
7 Li :dyy -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928
8 Li :dzz -0.0002 0.0051 -0.0340 0.0685 0.0184 -0.0516 0.2529
9 F :s 1.0009 -0.0046 0.0049 0.0147 -0.0073 -0.0070 -0.0194
10 F :s 0.0063 0.2156 -0.9468 0.0874 0.0071 -0.0883 -0.0586
11 F :s -0.0034 -0.0547 -0.0292 -0.0325 0.0874 0.0971 0.2547
12 F :pz -0.0006 -0.1386 0.0124 -1.0487 0.0692 -0.1286 0.0146
13 F :pz 0.0005 0.0470 0.0124 -0.0111 -0.0286 -0.0033 -0.1734
16 F :dzz -0.0007 0.0103 -0.0059 0.0134 0.0016 -0.0027 -0.0031
Orbital 8 9 10 11 12 13 14
1 Li :s -0.4175 0.0000 0.4248 -1.6307 0.9299 -1.6180 0.0000
2 Li :s -0.7720 0.0000 0.9376 -5.3328 1.7959 -3.3542 0.0000
3 Li :s 0.6734 -0.0000 -0.5749 -0.0918 -0.0593 0.4356 -0.0000
4 Li :pz -0.8089 -0.0000 1.3335 -0.5561 -0.4631 -0.9445 0.0000
5 Li :pz 0.4604 0.0000 -0.4660 0.2301 0.0590 0.3288 -0.0000
6 Li :dxx -0.2515 -0.4996 -0.2246 1.3483 -0.3173 0.6026 0.0387
7 Li :dyy -0.2515 0.4996 -0.2246 1.3483 -0.3173 0.6026 -0.0387
8 Li :dzz 0.3369 -0.0000 0.6839 1.2223 -0.7683 0.4334 -0.0000
9 F :s 0.0111 0.0000 0.0558 -0.0137 -0.1305 -0.7455 0.0000
10 F :s 0.2201 0.0000 -0.1158 0.0844 -0.5799 -2.9842 0.0000
11 F :s 0.1152 0.0000 -1.2032 0.8143 0.8468 4.9590 -0.0000
12 F :pz -0.1848 -0.0000 -0.1375 -0.1140 -1.3301 0.2300 -0.0000
13 F :pz -0.0745 0.0000 -0.2340 -0.2195 2.2399 -0.6788 0.0000
14 F :dxx 0.0008 -0.0058 0.0179 -0.0055 -0.0529 -0.1169 -0.5010
15 F :dyy 0.0008 0.0058 0.0179 -0.0055 -0.0529 -0.1169 0.5010
16 F :dzz 0.0071 -0.0000 0.0183 0.0054 0.0148 -0.2052 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282
2 Li :px 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672
3 Li :dxz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094
4 F :px -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719
5 F :px -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054
6 F :dxz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282
2 Li :py 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672
3 Li :dyz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094
4 F :py -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719
5 F :py -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054
6 F :dyz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9992 -0.0774
2 F :dxy -0.0116 1.0021
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 16:44:32 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1082
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5192
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -106.6448245099608840
Iter. 1: Coupled cluster CC2 energy : -106.6445253243837641
Iter. 2: Coupled cluster CC2 energy : -106.6479632343330053
Iter. 3: Coupled cluster CC2 energy : -106.6492931479120330
Iter. 4: Coupled cluster CC2 energy : -106.6496221400398667
Iter. 5: Coupled cluster CC2 energy : -106.6497037111479074
Iter. 6: Coupled cluster CC2 energy : -106.6497714487830706
Iter. 7: Coupled cluster CC2 energy : -106.6497947838529541
Iter. 8: Coupled cluster CC2 energy : -106.6497927532179517
Iter. 9: Coupled cluster CC2 energy : -106.6497918385783663
Iter. 10: Coupled cluster CC2 energy : -106.6497920764673211
Iter. 11: Coupled cluster CC2 energy : -106.6497912638355103
Iter. 12: Coupled cluster CC2 energy : -106.6497910353262455
Iter. 13: Coupled cluster CC2 energy : -106.6497909979500491
Iter. 14: Coupled cluster CC2 energy : -106.6497909284432666
Iter. 15: Coupled cluster CC2 energy : -106.6497909136969326
Iter. 16: Coupled cluster CC2 energy : -106.6497909214620705
CC2 energy converged to within 0.10D-07 is -106.649790921462
Final 2-norm of the CC vector function: 2.85221605D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4458050069
Total MP2 energy: -106.6448245100
Total CC2 energy: -106.6497909215
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1491862525 4.0595644360
2 0.2398849792 6.5276023354
3 0.2977224298 8.1014394261
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.500604668949904
@@ 1 2 -106.409905942254980
@@ 1 3 -106.352068491627620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0237 %
Double Excitation Contribution : 8.9763 %
||T1||/||T2|| : 3.1844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.855407 |
| 1 1 | 2 2 | 14 | | -0.267865 |
| 1 1 | 3 2 | 15 | | -0.306974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.089856 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.113989 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.081501 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.083217 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.073614 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.083217 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.073614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190813
Printed all double excitations greater than 0.059921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8829 %
Double Excitation Contribution : 8.1171 %
||T1||/||T2|| : 3.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.222879 |
| 1 1 | 2 2 | 14 | | 0.899756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.108946 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.074240 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.061842 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.077099 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.080800 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.060573 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.077099 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.080800 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.060573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6026 %
Double Excitation Contribution : 9.3974 %
||T1||/||T2|| : 3.1050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.340869 |
| 1 1 | 3 2 | 15 | | 0.880632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.091303 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.106573 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.089837 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.062883 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.086837 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.077138 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.086837 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.077138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.190371
Printed all double excitations greater than 0.061310
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498303729 4.0770918428
2 0.2377385867 6.4691960234
3 0.2971050778 8.0846404240
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.499960548579622
@@ 1 2 -106.412052334794240
@@ 1 3 -106.352685843615404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2557 %
Double Excitation Contribution (+/-): 0.9111 % / 1.8333 %
||T1||/||T2|| : 5.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.875906 |
| 1 1 | 2 2 | 14 | | -0.303165 |
| 1 1 | 3 2 | 15 | | -0.314870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.036764 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041529 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036484 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.043249 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.034074 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037733 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036484 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.043249 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.034074 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9703 %
Double Excitation Contribution (+/-): 0.9599 % / 2.0698 %
||T1||/||T2|| : 5.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.249898 |
| 1 1 | 2 2 | 14 | | 0.915061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.060260 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.044791 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035650 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.039352 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.036070 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.041034 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035650 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.039352 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.036070 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.041034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5175 %
Double Excitation Contribution (+/-): 1.0743 % / 2.4082 %
||T1||/||T2|| : 5.2645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.351459 |
| 1 1 | 3 2 | 15 | | 0.907026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.049249 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.048587 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.041678 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.039184 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.044874 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.039639 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.039184 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.044874 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.039639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037323
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269314672 6.1751193422
2 0.2960652903 8.0563463664
3 0.3421500613 9.3103767749
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.422859454303804
@@ 2 2 -106.353725631133685
@@ 2 3 -106.307640860182843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9201 %
Double Excitation Contribution : 9.0799 %
||T1||/||T2|| : 3.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.915258 |
| 2 1 | 2 2 | 7 | | -0.253181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088729 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.084740 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061687 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086527 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083302 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.099448 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.114961 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.086246 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064612 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.190704
Printed all double excitations greater than 0.060266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2608 %
Double Excitation Contribution : 7.7392 %
||T1||/||T2|| : 3.4527
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 | 11 | | 0.862217 |
| 1 2 | 2 1 | 12 | | -0.289577 |
| 1 2 | 3 1 | 13 | | -0.288627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098657 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.078936 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.083583 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.079978 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.068644 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.081331 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.068180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192105
Printed all double excitations greater than 0.055639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9881 %
Double Excitation Contribution : 8.0119 %
||T1||/||T2|| : 3.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.241623 |
| 2 1 | 2 2 | 7 | | 0.924399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.087385 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091836 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.078191 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.060034 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.092870 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.073483 |
| 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.057624 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.082268 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.072322 |
| 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.057230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191821
Printed all double excitations greater than 0.056611
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261898406 6.1549386564
2 0.2942141477 8.0059742141
3 0.3391513957 9.2287789331
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.423601080883799
@@ 2 2 -106.355576773725446
@@ 2 3 -106.310639525786343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7762 %
Double Excitation Contribution (+/-): 0.9390 % / 2.2848 %
||T1||/||T2|| : 5.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.938175 |
| 2 1 | 2 2 | 7 | | -0.277523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.036589 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044561 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039153 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043103 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040319 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044276 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038781 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042619 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.046601 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.055856 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.044723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4623 %
Double Excitation Contribution (+/-): 0.7448 % / 1.7929 %
||T1||/||T2|| : 6.1972
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 | 11 | | 0.873267 |
| 1 2 | 2 1 | 12 | | -0.321323 |
| 1 2 | 3 1 | 13 | | -0.294796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.043934 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.039324 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.036744 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.038569 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.034921 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.035100 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041008 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.034428 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.032218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1888 %
Double Excitation Contribution (+/-): 0.8114 % / 1.9997 %
||T1||/||T2|| : 5.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.265134 |
| 2 1 | 2 2 | 7 | | 0.942597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.040775 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.045541 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.039234 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.039823 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (+) 231 | 0.034420 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.036917 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.037272 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.041702 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033533
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269314672 6.1751193422
2 0.2960652903 8.0563463664
3 0.3421500613 9.3103767749
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.422859454303804
@@ 3 2 -106.353725631133685
@@ 3 3 -106.307640860182843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9201 %
Double Excitation Contribution : 9.0799 %
||T1||/||T2|| : 3.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.915258 |
| 3 1 | 2 2 | 7 | | -0.253181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086527 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083302 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061607 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088729 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.084740 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061687 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.099448 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.114961 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.086246 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.190704
Printed all double excitations greater than 0.060266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2608 %
Double Excitation Contribution : 7.7392 %
||T1||/||T2|| : 3.4527
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 | 13 | | 0.862217 |
| 1 3 | 2 1 | 14 | | -0.289577 |
| 1 3 | 3 1 | 15 | | -0.288627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.081331 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.068180 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098657 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.078936 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.083583 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.079978 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.068644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192105
Printed all double excitations greater than 0.055639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9881 %
Double Excitation Contribution : 8.0119 %
||T1||/||T2|| : 3.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.241623 |
| 3 1 | 2 2 | 7 | | 0.924399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.087385 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091836 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.078191 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.060034 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.082268 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.072322 |
| 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.057230 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.092870 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.073483 |
| 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.057624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191821
Printed all double excitations greater than 0.056611
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261898406 6.1549386564
2 0.2942141477 8.0059742141
3 0.3391513957 9.2287789331
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.423601080883799
@@ 3 2 -106.355576773725431
@@ 3 3 -106.310639525786343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7762 %
Double Excitation Contribution (+/-): 0.9390 % / 2.2848 %
||T1||/||T2|| : 5.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.938175 |
| 3 1 | 2 2 | 7 | | -0.277523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044276 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042619 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036589 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044561 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039153 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043103 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.046601 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.055856 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.044723 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040319 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4623 %
Double Excitation Contribution (+/-): 0.7448 % / 1.7929 %
||T1||/||T2|| : 6.1972
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 | 13 | | 0.873267 |
| 1 3 | 2 1 | 14 | | -0.321323 |
| 1 3 | 3 1 | 15 | | -0.294796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041008 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.034428 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.043934 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.039324 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.036744 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.038569 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.034921 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.032218 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.035100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1888 %
Double Excitation Contribution (+/-): 0.8114 % / 1.9997 %
||T1||/||T2|| : 5.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.265134 |
| 3 1 | 2 2 | 7 | | 0.942597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.040775 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.045541 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.039234 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.041702 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.036700 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.039823 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (+) 236 | 0.034420 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.036917 |
| 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033533
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3699054722 10.0656399241
2 0.3713801378 10.1057676187
3 0.4637485886 12.6192410220
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.279885449310569
@@ 4 2 -106.278410783622490
@@ 4 3 -106.186042332832045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1841 %
Double Excitation Contribution : 7.8159 %
||T1||/||T2|| : 3.4343
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 | 10 | | 0.652092 |
| 3 2 | 1 1 | 5 | | 0.652034 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.057813 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068275 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.062584 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.066888 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060292 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.057820 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.066893 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060296 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068279 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.062590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3664 %
Double Excitation Contribution : 7.6336 %
||T1||/||T2|| : 3.4785
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 | 10 | | 0.653258 |
| 3 2 | 1 1 | 5 | | -0.653214 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.058035 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067462 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.062456 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.067135 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060081 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.055586 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.058038 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.067141 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060085 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.055590 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067466 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.062460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.192215
Printed all double excitations greater than 0.055258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1075 %
Double Excitation Contribution : 7.8925 %
||T1||/||T2|| : 3.4162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.956510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.064821 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.087054 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.081818 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | -0.063672 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.085398 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.096128 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.078876 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.087054 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.081818 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | -0.063672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.191945
Printed all double excitations greater than 0.056187
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3678037693 10.0084496799
2 0.3710058127 10.0955817137
3 0.4646395921 12.6434864593
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.281987152177976
@@ 4 2 -106.278785108756807
@@ 4 3 -106.185151329381796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution (+/-): 0.9759 % / 1.9136 %
||T1||/||T2|| : 5.7973
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 | 10 | | 0.661893 |
| 2 3 | 2 1 | 11 | | -0.201265 |
| 3 2 | 1 1 | 5 | | 0.662001 |
| 3 2 | 2 1 | 6 | | -0.201307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.007201 |
| 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 217 | -0.007199 |
| 1 2 3 1 | 12 1 1 1 | 24 1 | (-) 24 | 0.006914 |
| 3 1 1 2 | 1 2 1 1 | 1 12 | (-) 265 | -0.006912 |
| 4 1 1 1 | 2 11 1 1 | 2 11 | (+) 718 | 0.010315 |
| 4 1 1 1 | 2 11 1 1 | 2 11 | (-) 718 | -0.011928 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.017546 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.018267 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | 0.018796 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | -0.019230 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (+) 886 | -0.008896 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 886 | 0.009628 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (+) 888 | 0.010311 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 888 | -0.011923 |
| 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | 0.013801 |
| 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | -0.014292 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | 0.017544 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | -0.018265 |
| 3 1 2 1 | 1 11 1 1 | 5 11 | (+) 721 | 0.008580 |
| 3 1 2 1 | 1 11 1 1 | 5 11 | (-) 721 | -0.009014 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.025444 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.029201 |
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.016766 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033791 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.031448 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.007294 |
| 3 1 2 1 | 3 11 1 2 | 7 23 | (+) 891 | 0.008580 |
| 3 1 2 1 | 3 11 1 2 | 7 23 | (-) 891 | -0.009014 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.014898 |
| 2 1 3 1 | 5 10 1 1 | 14 10 | (+) 716 | -0.008900 |
| 2 1 3 1 | 5 10 1 1 | 14 10 | (-) 716 | 0.009632 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.030275 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.033769 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | 0.024601 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.026146 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | 0.013804 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | -0.014296 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | -0.021235 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | 0.014898 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.024592 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.029749 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.025498 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.027855 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.007843 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.025435 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.029190 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | 0.030271 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.033765 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | 0.024600 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.026145 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.029748 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.027847 |
| 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.019229 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.016766 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033790 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.031438 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.021233 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.024592 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.007291 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.007838 |
| 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.025490 |
| 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | -0.018794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.006799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9806 %
Double Excitation Contribution (+/-): 1.0134 % / 2.0061 %
||T1||/||T2|| : 5.6673
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 | 10 | | 0.668459 |
| 3 2 | 1 1 | 5 | | -0.668400 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034827 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1176 %
Double Excitation Contribution (+/-): 0.8480 % / 2.0344 %
||T1||/||T2|| : 5.8046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.975816 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | 0.036534 |
| 1 2 3 1 | 11 3 1 2 | 23 8 | (+) 191 | 0.035116 |
| 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | 0.036534 |
| 3 1 1 2 | 3 1 2 1 | 8 11 | (+) 248 | 0.035116 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.044508 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.041735 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.042512 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.048567 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.040456 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.044508 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.041735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033955
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.6497909214620705
Iter. 1: Coupled cluster CCSD energy : -106.6424189608777908
Iter. 2: Coupled cluster CCSD energy : -106.6445561719402093
Iter. 3: Coupled cluster CCSD energy : -106.6458542292807579
Iter. 4: Coupled cluster CCSD energy : -106.6456247022343433
Iter. 5: Coupled cluster CCSD energy : -106.6454915670135790
Iter. 6: Coupled cluster CCSD energy : -106.6454624220834546
Iter. 7: Coupled cluster CCSD energy : -106.6454503904049602
Iter. 8: Coupled cluster CCSD energy : -106.6454594766898367
Iter. 9: Coupled cluster CCSD energy : -106.6454624443981061
Iter. 10: Coupled cluster CCSD energy : -106.6454626245689070
Iter. 11: Coupled cluster CCSD energy : -106.6454632137082257
Iter. 12: Coupled cluster CCSD energy : -106.6454633806076657
Iter. 13: Coupled cluster CCSD energy : -106.6454633316524649
Iter. 14: Coupled cluster CCSD energy : -106.6454632926665056
Iter. 15: Coupled cluster CCSD energy : -106.6454632809413425
Iter. 16: Coupled cluster CCSD energy : -106.6454632856704166
CCSD energy converged to within 0.10D-07 is -106.645463285670
Final 2-norm of the CC vector function: 1.08833285D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6497909215
Total CCSD energy: -106.6454632857
+--------------------------------------------+
! 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: 1334
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 0.1885143269 5.1297357787
2 0.2816333025 7.6636320015
3 0.3447586638 9.3813604607
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.456948958756428
@@ 1 2 -106.363829983137705
@@ 1 3 -106.300704621857435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1098 %
Double Excitation Contribution : 4.8902 %
||T1||/||T2|| : 4.4101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.844664 |
| 1 1 | 2 2 | 14 | | -0.321260 |
| 1 1 | 3 2 | 15 | | -0.331730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.062703 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.046530 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.055194 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.055222 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.055759 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050646 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.055222 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.055759 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4242 %
Double Excitation Contribution : 4.5758 %
||T1||/||T2|| : 4.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.270577 |
| 1 1 | 2 2 | 14 | | 0.885774 |
| 1 1 | 3 2 | 15 | | -0.232390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.056050 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.051020 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.059687 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.051137 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.059271 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.053057 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.051137 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.059271 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.053057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1997 %
Double Excitation Contribution : 4.8003 %
||T1||/||T2|| : 4.4533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.396524 |
| 1 1 | 3 2 | 15 | | 0.878809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.055038 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.052736 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.058752 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.058421 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.058646 |
| 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.052964 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.058421 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.058646 |
| 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.052964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043819
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.1799226598 4.8959446229
2 0.2742588800 7.4629637573
3 0.3420749844 9.3083338282
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.465540625906684
@@ 1 2 -106.371204405649166
@@ 1 3 -106.303388301303627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4067 %
Double Excitation Contribution (+/-): 0.4501 % / 1.1432 %
||T1||/||T2|| : 7.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.844916 |
| 1 1 | 2 2 | 14 | | -0.371390 |
| 1 1 | 3 2 | 15 | | -0.334869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.025522 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.027086 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.029265 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.028604 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025634 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.029265 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.028604 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4050 %
Double Excitation Contribution (+/-): 0.4601 % / 1.1349 %
||T1||/||T2|| : 7.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.298496 |
| 1 1 | 2 2 | 14 | | 0.877567 |
| 1 1 | 3 2 | 15 | | -0.280473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.027345 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.026862 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.029512 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.025949 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.030238 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.026534 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.025949 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.030238 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.026534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2912 %
Double Excitation Contribution (+/-): 0.4930 % / 1.2158 %
||T1||/||T2|| : 7.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.420790 |
| 1 1 | 3 2 | 15 | | 0.877065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 3 2 2 | 20 15 | (-) 205 | 0.028514 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.029658 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.029406 |
| 2 1 2 1 | 4 3 1 2 | 28 15 | (-) 393 | 0.026591 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.029658 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.029406 |
| 3 1 3 1 | 4 3 1 2 | 33 15 | (-) 543 | 0.026591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026144
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2666205995 7.2551155722
2 0.3221235104 8.7654266056
3 0.3743208753 10.1857891548
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.378842686137716
@@ 2 2 -106.323339775233535
@@ 2 3 -106.271142410401126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1984 %
Double Excitation Contribution : 4.8016 %
||T1||/||T2|| : 4.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.900865 |
| 2 1 | 2 2 | 7 | | -0.350538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.059864 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.062836 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.054215 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.057187 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.060954 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.056562 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.050635 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.058966 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2670 %
Double Excitation Contribution : 4.7330 %
||T1||/||T2|| : 4.4865
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 | 11 | | 0.847060 |
| 1 2 | 2 1 | 12 | | -0.350466 |
| 1 2 | 3 1 | 13 | | -0.306967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.073525 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.069593 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055840 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.056751 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.053399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2637 %
Double Excitation Contribution : 4.7363 %
||T1||/||T2|| : 4.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.359128 |
| 2 1 | 2 2 | 7 | | 0.900875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.052242 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.051927 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.055975 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.070493 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.060375 |
| 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.052282 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.059182 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.057714 |
| 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.050917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043526
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2640025328 7.1838743513
2 0.3169292846 8.6240845317
3 0.3703195359 10.0769071706
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.381460752909916
@@ 2 2 -106.328534001031002
@@ 2 3 -106.275143749816451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3917 %
Double Excitation Contribution (+/-): 0.4239 % / 1.1844 %
||T1||/||T2|| : 7.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.904468 |
| 2 1 | 2 2 | 7 | | -0.379451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028542 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.030915 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026990 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028853 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.030708 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.027491 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.025749 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.029718 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5601 %
Double Excitation Contribution (+/-): 0.3397 % / 1.1002 %
||T1||/||T2|| : 8.2734
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 | 11 | | 0.843917 |
| 1 2 | 2 1 | 12 | | -0.384463 |
| 1 2 | 3 1 | 13 | | -0.311290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.033042 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.033338 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.027237 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.028808 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.026945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4082 %
Double Excitation Contribution (+/-): 0.4214 % / 1.1703 %
||T1||/||T2|| : 7.8628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.391009 |
| 2 1 | 2 2 | 7 | | 0.902750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.025907 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.025334 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.028135 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.026901 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.029207 |
| 1 1 2 1 | 6 10 1 1 | 16 10 | (-) 232 | -0.025676 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.030004 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.029148 |
| 1 1 2 1 | 11 10 1 1 | 21 10 | (-) 237 | -0.025634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025233
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2666205995 7.2551155722
2 0.3221235104 8.7654266056
3 0.3743208753 10.1857891548
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.378842686137716
@@ 3 2 -106.323339775233535
@@ 3 3 -106.271142410401126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1984 %
Double Excitation Contribution : 4.8016 %
||T1||/||T2|| : 4.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.900865 |
| 3 1 | 2 2 | 7 | | -0.350538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.057187 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.060954 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053542 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.059864 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.062836 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.054215 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.056562 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.050635 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.058966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2670 %
Double Excitation Contribution : 4.7330 %
||T1||/||T2|| : 4.4865
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 | 13 | | 0.847060 |
| 1 3 | 2 1 | 14 | | -0.350466 |
| 1 3 | 3 1 | 15 | | -0.306967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.056751 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.053399 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.073525 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.069593 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2637 %
Double Excitation Contribution : 4.7363 %
||T1||/||T2|| : 4.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.359128 |
| 3 1 | 2 2 | 7 | | 0.900875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.052242 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.051927 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.055975 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.059182 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.057714 |
| 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.050917 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.070493 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.060375 |
| 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.052282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043526
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2640025328 7.1838743513
2 0.3169292846 8.6240845317
3 0.3703195359 10.0769071706
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.381460752909916
@@ 3 2 -106.328534001030988
@@ 3 3 -106.275143749816451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3917 %
Double Excitation Contribution (+/-): 0.4239 % / 1.1844 %
||T1||/||T2|| : 7.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.904468 |
| 3 1 | 2 2 | 7 | | -0.379451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028853 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.030708 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026915 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028542 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.030915 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026990 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.027491 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.025749 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.029718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5601 %
Double Excitation Contribution (+/-): 0.3397 % / 1.1002 %
||T1||/||T2|| : 8.2734
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 | 13 | | 0.843917 |
| 1 3 | 2 1 | 14 | | -0.384463 |
| 1 3 | 3 1 | 15 | | -0.311290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.028808 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.026945 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.033042 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.033338 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.027237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4082 %
Double Excitation Contribution (+/-): 0.4214 % / 1.1703 %
||T1||/||T2|| : 7.8628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.391009 |
| 3 1 | 2 2 | 7 | | 0.902750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.025907 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.025334 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.028135 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.030004 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.029148 |
| 1 1 3 1 | 4 10 1 1 | 16 10 | (-) 232 | -0.025634 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.026901 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.029207 |
| 1 1 3 1 | 9 10 1 1 | 21 10 | (-) 237 | -0.025676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025233
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.4004118000 10.8957593318
2 0.4020300046 10.9397929194
3 0.4944426836 13.4544698345
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.245051485679113
@@ 4 2 -106.243433281059040
@@ 4 3 -106.151020602024559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4385 %
Double Excitation Contribution : 4.5615 %
||T1||/||T2|| : 4.5741
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 | 10 | | 0.643227 |
| 2 3 | 2 1 | 11 | | -0.235267 |
| 3 2 | 1 1 | 5 | | 0.643227 |
| 3 2 | 2 1 | 6 | | -0.235267 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.051088 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.052375 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.051088 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.052375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6538 %
Double Excitation Contribution : 4.3462 %
||T1||/||T2|| : 4.6913
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 | 10 | | 0.644284 |
| 2 3 | 2 1 | 11 | | -0.234769 |
| 3 2 | 1 1 | 5 | | -0.644284 |
| 3 2 | 2 1 | 6 | | 0.234769 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049782 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.051828 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.041975 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.042237 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.041975 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.042237 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.049782 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.051828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1418 %
Double Excitation Contribution : 4.8582 %
||T1||/||T2|| : 4.4254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.967144 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.062587 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.063687 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.066322 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | -0.059959 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.055345 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.053619 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.063687 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.066322 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | -0.059959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044083
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.3962930297 10.7836818899
2 0.4013720390 10.9218887633
3 0.4949588380 13.4685151095
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.249170256005740
@@ 4 2 -106.244091246710084
@@ 4 3 -106.150504447648245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5784 %
Double Excitation Contribution (+/-): 0.3569 % / 1.0647 %
||T1||/||T2|| : 8.3273
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 | 10 | | 0.640216 |
| 2 3 | 2 1 | 11 | | -0.265166 |
| 3 2 | 1 1 | 5 | | 0.640216 |
| 3 2 | 2 1 | 6 | | -0.265166 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.024608 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.025694 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.024608 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.025694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5031 %
Double Excitation Contribution (+/-): 0.3712 % / 1.1257 %
||T1||/||T2|| : 8.1119
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 | 10 | | 0.651984 |
| 2 3 | 2 1 | 11 | | -0.242256 |
| 3 2 | 1 1 | 5 | | -0.651985 |
| 3 2 | 2 1 | 6 | | 0.242256 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025767 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.026484 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025767 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.026484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3436 %
Double Excitation Contribution (+/-): 0.4306 % / 1.2258 %
||T1||/||T2|| : 7.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.964439 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | (-) 664 | 0.030847 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.032404 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.033518 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | (-) 677 | 0.030039 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.027478 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026345 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.032404 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.033518 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | (-) 672 | 0.030039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025740
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.6454632856704166
Iter. 1: Coupled cluster CC3 energy : -106.6498061656761536
Iter. 2: Coupled cluster CC3 energy : -106.6492037964068373
Iter. 3: Coupled cluster CC3 energy : -106.6493317278430197
Iter. 4: Coupled cluster CC3 energy : -106.6493867961755768
Iter. 5: Coupled cluster CC3 energy : -106.6494032848989093
Iter. 6: Coupled cluster CC3 energy : -106.6494016206456052
Iter. 7: Coupled cluster CC3 energy : -106.6494010764138096
Iter. 8: Coupled cluster CC3 energy : -106.6494014654226703
Iter. 9: Coupled cluster CC3 energy : -106.6494013869936737
Iter. 10: Coupled cluster CC3 energy : -106.6494014667278094
Iter. 11: Coupled cluster CC3 energy : -106.6494014600342553
CC3 energy converged to within 0.10D-07 is -106.649401460034
Final 2-norm of the CC vector function: 7.07017328D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6454632857
Total CC3 energy: -106.6494014600
+--------------------------------------------+
! 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: 1334
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= 0.344759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1838046671 5.0015794149
2 0.2790926899 7.5944984138
3 0.3408641708 9.2753859141
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.465596792976953
@@ 1 2 -106.370308770178838
@@ 1 3 -106.308537289269054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6899 %
Double Excitation Contribution : 10.3101 %
||T1||/||T2|| : 2.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.824643 |
| 1 1 | 2 2 | 14 | | -0.299676 |
| 1 1 | 3 2 | 15 | | -0.326796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.083855 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.125284 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.068676 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092666 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.081611 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092666 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.081611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.189409
Printed all double excitations greater than 0.064219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1918 %
Double Excitation Contribution : 8.8082 %
||T1||/||T2|| : 3.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.249172 |
| 1 1 | 2 2 | 14 | | 0.871387 |
| 1 1 | 3 2 | 15 | | -0.223564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.103806 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.060868 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.072441 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060794 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.084273 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.084890 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.084273 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.084890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190989
Printed all double excitations greater than 0.059357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3418 %
Double Excitation Contribution : 9.6582 %
||T1||/||T2|| : 3.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.384038 |
| 1 1 | 3 2 | 15 | | 0.857035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.075953 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.102909 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.078227 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.093754 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.083356 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.093754 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.083356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062155
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= 0.340864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183830 5.002259
2 0.279109 7.594930
3 0.340883 9.275892
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.308518703554384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7113 %
Double Excitation Contribution : 10.2887 %
||T1||/||T2|| : 2.9529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.824728 |
| 1 1 | 2 2 | 14 | | -0.299759 |
| 1 1 | 3 2 | 15 | | -0.326822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.083678 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.125056 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.068619 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092552 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.081543 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092552 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.081543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.189432
Printed all double excitations greater than 0.064152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2067 %
Double Excitation Contribution : 8.7933 %
||T1||/||T2|| : 3.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.249236 |
| 1 1 | 2 2 | 14 | | 0.871441 |
| 1 1 | 3 2 | 15 | | -0.223603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.103647 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.060824 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.072389 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060795 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.084173 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.084827 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.084173 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.084827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3588 %
Double Excitation Contribution : 9.6412 %
||T1||/||T2|| : 3.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.384096 |
| 1 1 | 3 2 | 15 | | 0.857104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.075833 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.102758 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.078161 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.093657 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.083299 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.093657 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.083299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190115
Printed all double excitations greater than 0.062100
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= 0.279109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184215 5.012744
2 0.279358 7.601711
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= 0.279358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184214 5.012714
2 0.279358 7.601711
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.370043695149960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0301 %
Double Excitation Contribution : 9.9699 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.825970 |
| 1 1 | 2 2 | 14 | | -0.300975 |
| 1 1 | 3 2 | 15 | | -0.327158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.080982 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.121592 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.067871 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.090828 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.080541 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.090828 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.080541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4271 %
Double Excitation Contribution : 8.5729 %
||T1||/||T2|| : 3.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.250263 |
| 1 1 | 2 2 | 14 | | 0.872236 |
| 1 1 | 3 2 | 15 | | -0.224082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.101228 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.060215 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.071587 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060851 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.082701 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.083890 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.082701 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.083890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191235
Printed all double excitations greater than 0.058559
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184715 5.026360
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184714 5.026317
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.464687700347625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4517 %
Double Excitation Contribution : 9.5483 %
||T1||/||T2|| : 3.0778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.827529 |
| 1 1 | 2 2 | 14 | | -0.302467 |
| 1 1 | 3 2 | 15 | | -0.327831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.077411 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.116944 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.066725 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.088454 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.079132 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.088454 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.079132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190212
Printed all double excitations greater than 0.061801
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.342075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800556043 4.8995622288
2 0.2741852431 7.4609599934
3 0.3391000294 9.2273811867
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.469345855695877
@@ 1 2 -106.375216216983389
@@ 1 3 -106.310301430595189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8006 %
Double Excitation Contribution (+/-): 0.9886 % / 2.2108 %
||T1||/||T2|| : 5.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.845142 |
| 1 1 | 2 2 | 14 | | -0.349990 |
| 1 1 | 3 2 | 15 | | -0.335723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041835 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.040163 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048057 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041662 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.040163 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048057 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7146 %
Double Excitation Contribution (+/-): 0.9950 % / 2.2904 %
||T1||/||T2|| : 5.4257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.273763 |
| 1 1 | 2 2 | 14 | | 0.883491 |
| 1 1 | 3 2 | 15 | | -0.255986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058529 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.043571 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037924 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.042700 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043280 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037924 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.042700 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3421 %
Double Excitation Contribution (+/-): 1.1149 % / 2.5430 %
||T1||/||T2|| : 5.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.407305 |
| 1 1 | 3 2 | 15 | | 0.875248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.044999 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.047287 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.038487 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041470 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.048180 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.042390 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041470 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.048180 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.042390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196308
Printed all double excitations greater than 0.038251
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= 0.339100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180067 4.899860
2 0.274196 7.461242
3 0.339119 9.227897
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.310282489836908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8049 %
Double Excitation Contribution (+/-): 0.9872 % / 2.2079 %
||T1||/||T2|| : 5.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.845137 |
| 1 1 | 2 2 | 14 | | -0.350062 |
| 1 1 | 3 2 | 15 | | -0.335720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041797 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.040125 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048016 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041636 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.040125 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048016 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7191 %
Double Excitation Contribution (+/-): 0.9936 % / 2.2873 %
||T1||/||T2|| : 5.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.273859 |
| 1 1 | 2 2 | 14 | | 0.883472 |
| 1 1 | 3 2 | 15 | | -0.256060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058447 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.043532 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037891 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.042667 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043257 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037891 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.042667 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3474 %
Double Excitation Contribution (+/-): 1.1133 % / 2.5393 %
||T1||/||T2|| : 5.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.407356 |
| 1 1 | 3 2 | 15 | | 0.875256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.044929 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.047236 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.038460 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041433 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.048143 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.042367 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041433 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.048143 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.042367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038224
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= 0.274196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180181 4.902965
2 0.274349 7.465405
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= 0.274349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180182 4.903007
2 0.274350 7.465445
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.375051407841539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8934 %
Double Excitation Contribution (+/-): 0.9562 % / 2.1504 %
||T1||/||T2|| : 5.5848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.845192 |
| 1 1 | 2 2 | 14 | | -0.351163 |
| 1 1 | 3 2 | 15 | | -0.335632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041068 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.039258 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047153 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041107 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.039258 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047153 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8162 %
Double Excitation Contribution (+/-): 0.9633 % / 2.2205 %
||T1||/||T2|| : 5.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.275319 |
| 1 1 | 2 2 | 14 | | 0.883264 |
| 1 1 | 3 2 | 15 | | -0.257033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.056582 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.042826 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037105 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041901 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.042766 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037105 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041901 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.042766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035686
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180343 4.907391
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180345 4.907432
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 -106.469056652913991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0055 %
Double Excitation Contribution (+/-): 0.9168 % / 2.0777 %
||T1||/||T2|| : 5.6917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.845162 |
| 1 1 | 2 2 | 14 | | -0.352449 |
| 1 1 | 3 2 | 15 | | -0.335852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.040114 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.038142 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046037 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.040418 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.038142 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046037 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.040418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034609
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.374321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2643653485 7.1937470709
2 0.3215616567 8.7501377875
3 0.3727520215 10.1430984728
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.385036111494927
@@ 2 2 -106.327839803338833
@@ 2 3 -106.276649438509338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4024 %
Double Excitation Contribution : 9.5976 %
||T1||/||T2|| : 3.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880882 |
| 2 1 | 2 2 | 7 | | -0.336108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.096653 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089555 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.094367 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087794 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.087025 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.107395 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.078069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5104 %
Double Excitation Contribution : 8.4896 %
||T1||/||T2|| : 3.2832
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 | 11 | | 0.834001 |
| 1 2 | 2 1 | 12 | | -0.333995 |
| 1 2 | 3 1 | 13 | | -0.303563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101108 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.088176 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.075508 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.083795 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.061169 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085563 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1298 %
Double Excitation Contribution : 8.8702 %
||T1||/||T2|| : 3.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.335861 |
| 2 1 | 2 2 | 7 | | 0.887410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076935 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091531 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075104 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.100464 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.081447 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.089644 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.078931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190924
Printed all double excitations greater than 0.059566
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= 0.372752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264373 7.193965
2 0.321564 8.750207
3 0.372759 10.143286
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.276642549203999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4092 %
Double Excitation Contribution : 9.5908 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880912 |
| 2 1 | 2 2 | 7 | | -0.336133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.096616 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089529 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.094330 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087766 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.086963 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.107324 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.078031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190167
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5157 %
Double Excitation Contribution : 8.4843 %
||T1||/||T2|| : 3.2843
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 | 11 | | 0.834011 |
| 1 2 | 2 1 | 12 | | -0.334001 |
| 1 2 | 3 1 | 13 | | -0.303614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101071 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.088154 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.075454 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.083750 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.061136 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085529 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1352 %
Double Excitation Contribution : 8.8648 %
||T1||/||T2|| : 3.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.335898 |
| 2 1 | 2 2 | 7 | | 0.887427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076895 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091487 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075080 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.100436 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.081429 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.089617 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.078914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190930
Printed all double excitations greater than 0.059548
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= 0.321564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264578 7.199524
2 0.321668 8.753026
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= 0.321668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264577 7.199514
2 0.321668 8.753022
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 -106.327733825239562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6281 %
Double Excitation Contribution : 9.3719 %
||T1||/||T2|| : 3.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.881854 |
| 2 1 | 2 2 | 7 | | -0.336740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095274 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.088714 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092946 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.086933 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.084735 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.105081 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.077147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190398
Printed all double excitations greater than 0.061227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6775 %
Double Excitation Contribution : 8.3225 %
||T1||/||T2|| : 3.3190
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 | 11 | | 0.834607 |
| 1 2 | 2 1 | 12 | | -0.334463 |
| 1 2 | 3 1 | 13 | | -0.303980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100197 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.087629 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.073670 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.081819 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.060453 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.084534 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191497
Printed all double excitations greater than 0.057697
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264785 7.205173
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264785 7.205157
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 -106.384616803550657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8493 %
Double Excitation Contribution : 9.1507 %
||T1||/||T2|| : 3.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.882767 |
| 2 1 | 2 2 | 7 | | -0.337479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093885 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087856 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.091517 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.086058 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.082500 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.102806 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.076215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190630
Printed all double excitations greater than 0.060500
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.370320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2625289764 7.1437768439
2 0.3180214442 8.6538037055
3 0.3692426164 10.0476027014
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.386872483601906
@@ 2 2 -106.331380015820386
@@ 2 3 -106.280158843641630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6355 %
Double Excitation Contribution (+/-): 0.9047 % / 2.4598 %
||T1||/||T2|| : 5.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.900340 |
| 2 1 | 2 2 | 7 | | -0.367836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047557 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.037770 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044886 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043404 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048066 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038824 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044763 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.043498 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.054110 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.040123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2082 %
Double Excitation Contribution (+/-): 0.7336 % / 2.0582 %
||T1||/||T2|| : 5.9008
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 | 11 | | 0.844157 |
| 1 2 | 2 1 | 12 | | -0.367520 |
| 1 2 | 3 1 | 13 | | -0.311585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.046840 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.043064 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.037173 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.040865 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036912 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043606 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8463 %
Double Excitation Contribution (+/-): 0.8763 % / 2.2774 %
||T1||/||T2|| : 5.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.368570 |
| 2 1 | 2 2 | 7 | | 0.902935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.039858 |
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036984 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.041915 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.039922 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.040336 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.045604 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.040127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035517
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= 0.369243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262519 7.143493
2 0.318013 8.653574
3 0.369233 10.047351
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.280168084763943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6354 %
Double Excitation Contribution (+/-): 0.9048 % / 2.4598 %
||T1||/||T2|| : 5.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.900347 |
| 2 1 | 2 2 | 7 | | -0.367820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047557 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.037771 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044887 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043404 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048067 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038824 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044763 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.043498 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.054111 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.040123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2082 %
Double Excitation Contribution (+/-): 0.7336 % / 2.0582 %
||T1||/||T2|| : 5.9008
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 | 11 | | 0.844157 |
| 1 2 | 2 1 | 12 | | -0.367520 |
| 1 2 | 3 1 | 13 | | -0.311585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.046840 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.043064 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.037173 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.040865 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036912 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043606 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8464 %
Double Excitation Contribution (+/-): 0.8763 % / 2.2774 %
||T1||/||T2|| : 5.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.368550 |
| 2 1 | 2 2 | 7 | | 0.902943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.039857 |
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036985 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.041915 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.039923 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.040337 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.045604 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.040128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035517
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= 0.318013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262716 7.148879
2 0.318078 8.655339
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.331323595302592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7203 %
Double Excitation Contribution (+/-): 0.8825 % / 2.3972 %
||T1||/||T2|| : 5.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.900621 |
| 2 1 | 2 2 | 7 | | -0.368206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046827 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.037315 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044432 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.042631 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047331 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038358 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044306 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.042254 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.052864 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.039657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2729 %
Double Excitation Contribution (+/-): 0.7145 % / 2.0126 %
||T1||/||T2|| : 5.9724
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 | 11 | | 0.844226 |
| 1 2 | 2 1 | 12 | | -0.367970 |
| 1 2 | 3 1 | 13 | | -0.311798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.046357 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.042762 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.036030 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.039827 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036370 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043087 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033028
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262890 7.153610
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262892 7.153652
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.386509572845810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8016 %
Double Excitation Contribution (+/-): 0.8610 % / 2.3374 %
||T1||/||T2|| : 5.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.900799 |
| 2 1 | 2 2 | 7 | | -0.368766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046106 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.036863 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043977 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041871 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046603 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037895 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043847 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.041073 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.051665 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.039178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035768
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.374321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2643653485 7.1937470709
2 0.3215616567 8.7501377875
3 0.3727520215 10.1430984728
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.385036111494941
@@ 3 2 -106.327839803338833
@@ 3 3 -106.276649438509338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4024 %
Double Excitation Contribution : 9.5976 %
||T1||/||T2|| : 3.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880882 |
| 3 1 | 2 2 | 7 | | -0.336108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.094367 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087794 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.096653 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089555 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.087025 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.107395 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.078069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5104 %
Double Excitation Contribution : 8.4896 %
||T1||/||T2|| : 3.2832
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 | 13 | | 0.834001 |
| 1 3 | 2 1 | 14 | | -0.333995 |
| 1 3 | 3 1 | 15 | | -0.303563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085563 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072728 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101108 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.088176 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.075508 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.083795 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.061169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1298 %
Double Excitation Contribution : 8.8702 %
||T1||/||T2|| : 3.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.335861 |
| 3 1 | 2 2 | 7 | | 0.887410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076935 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091531 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075104 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.089644 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.078931 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.100464 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.081447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190924
Printed all double excitations greater than 0.059566
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= 0.372752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264373 7.193965
2 0.321564 8.750207
3 0.372759 10.143286
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.276642549203999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4092 %
Double Excitation Contribution : 9.5908 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880912 |
| 3 1 | 2 2 | 7 | | -0.336133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.094330 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087766 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.096616 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089529 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.086963 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.107324 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.078031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190167
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5157 %
Double Excitation Contribution : 8.4843 %
||T1||/||T2|| : 3.2843
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 | 13 | | 0.834011 |
| 1 3 | 2 1 | 14 | | -0.334001 |
| 1 3 | 3 1 | 15 | | -0.303614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085529 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072709 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101071 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.088154 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.075454 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.083750 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.061136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1352 %
Double Excitation Contribution : 8.8648 %
||T1||/||T2|| : 3.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.335898 |
| 3 1 | 2 2 | 7 | | 0.887427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076895 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091487 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075080 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.089617 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.078914 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.100436 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.081429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190930
Printed all double excitations greater than 0.059548
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= 0.321564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264578 7.199524
2 0.321668 8.753026
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= 0.321668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264577 7.199514
2 0.321668 8.753022
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 -106.327733825239562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6281 %
Double Excitation Contribution : 9.3719 %
||T1||/||T2|| : 3.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.881854 |
| 3 1 | 2 2 | 7 | | -0.336740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092946 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.086933 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095274 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.088714 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.084735 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.105081 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.077147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190398
Printed all double excitations greater than 0.061227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6775 %
Double Excitation Contribution : 8.3225 %
||T1||/||T2|| : 3.3190
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 | 13 | | 0.834607 |
| 1 3 | 2 1 | 14 | | -0.334463 |
| 1 3 | 3 1 | 15 | | -0.303980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.084534 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072127 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100197 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.087629 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.073670 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.081819 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.060453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191497
Printed all double excitations greater than 0.057697
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264785 7.205173
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264785 7.205157
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 -106.384616803550657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8493 %
Double Excitation Contribution : 9.1507 %
||T1||/||T2|| : 3.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.882767 |
| 3 1 | 2 2 | 7 | | -0.337479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.091517 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.086058 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093885 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087856 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.082500 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.102806 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.076215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190630
Printed all double excitations greater than 0.060500
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.370320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2625289764 7.1437768439
2 0.3180214442 8.6538037055
3 0.3692426164 10.0476027014
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.386872483601906
@@ 3 2 -106.331380015820386
@@ 3 3 -106.280158843641630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6355 %
Double Excitation Contribution (+/-): 0.9047 % / 2.4598 %
||T1||/||T2|| : 5.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.900340 |
| 3 1 | 2 2 | 7 | | -0.367836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048066 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044763 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047557 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037770 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044886 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.043498 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.054110 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.040123 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043404 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2082 %
Double Excitation Contribution (+/-): 0.7336 % / 2.0582 %
||T1||/||T2|| : 5.9008
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 | 13 | | 0.844157 |
| 1 3 | 2 1 | 14 | | -0.367520 |
| 1 3 | 3 1 | 15 | | -0.311585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043606 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036891 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.046840 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.043064 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.037173 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.040865 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8463 %
Double Excitation Contribution (+/-): 0.8763 % / 2.2774 %
||T1||/||T2|| : 5.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.368570 |
| 3 1 | 2 2 | 7 | | 0.902935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.039858 |
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036984 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.045604 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.040127 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.041915 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.039922 |
| 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.040336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035517
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= 0.369243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262519 7.143493
2 0.318013 8.653574
3 0.369233 10.047351
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.280168084763957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6354 %
Double Excitation Contribution (+/-): 0.9048 % / 2.4598 %
||T1||/||T2|| : 5.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.900347 |
| 3 1 | 2 2 | 7 | | -0.367820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048067 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044763 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047557 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037771 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044887 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.043498 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.054111 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.040123 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043404 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2082 %
Double Excitation Contribution (+/-): 0.7336 % / 2.0582 %
||T1||/||T2|| : 5.9008
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 | 13 | | 0.844157 |
| 1 3 | 2 1 | 14 | | -0.367520 |
| 1 3 | 3 1 | 15 | | -0.311585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043606 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036891 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.046840 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.043064 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.037173 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.040865 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8464 %
Double Excitation Contribution (+/-): 0.8763 % / 2.2774 %
||T1||/||T2|| : 5.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.368550 |
| 3 1 | 2 2 | 7 | | 0.902943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.039857 |
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036985 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.045604 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.040128 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.041915 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.039923 |
| 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.040337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035517
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= 0.318013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262716 7.148879
2 0.318078 8.655339
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.331323595302592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7203 %
Double Excitation Contribution (+/-): 0.8825 % / 2.3972 %
||T1||/||T2|| : 5.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.900621 |
| 3 1 | 2 2 | 7 | | -0.368206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047331 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044306 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046827 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037315 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044432 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.042254 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.052864 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.039657 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.042631 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2729 %
Double Excitation Contribution (+/-): 0.7145 % / 2.0126 %
||T1||/||T2|| : 5.9724
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 | 13 | | 0.844226 |
| 1 3 | 2 1 | 14 | | -0.367970 |
| 1 3 | 3 1 | 15 | | -0.311798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043087 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036580 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.046357 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.042762 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.036030 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.039827 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033028
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262890 7.153610
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262892 7.153652
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.386509572845810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8016 %
Double Excitation Contribution (+/-): 0.8610 % / 2.3374 %
||T1||/||T2|| : 5.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.900799 |
| 3 1 | 2 2 | 7 | | -0.368766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046603 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043847 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046106 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.036863 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043977 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.041073 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.051665 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.039178 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041871 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.037895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035768
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.494443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3994612566 10.8698937301
2 0.4012459649 10.9184581128
3 0.4935289144 13.4296049074
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.249940203444211
@@ 4 2 -106.248155495164468
@@ 4 3 -106.155872545671969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4151 %
Double Excitation Contribution : 8.5849 %
||T1||/||T2|| : 3.2632
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 | 10 | | 0.630219 |
| 2 3 | 2 1 | 11 | | -0.228914 |
| 3 2 | 1 1 | 5 | | 0.630219 |
| 3 2 | 2 1 | 6 | | -0.228914 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.058949 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.072010 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.067051 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.068966 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064295 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.058949 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.068966 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064295 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.072010 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.067051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191222
Printed all double excitations greater than 0.058600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6052 %
Double Excitation Contribution : 8.3948 %
||T1||/||T2|| : 3.3034
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 | 10 | | 0.631772 |
| 2 3 | 2 1 | 11 | | -0.227029 |
| 3 2 | 1 1 | 5 | | -0.631772 |
| 3 2 | 2 1 | 6 | | 0.227029 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.059189 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071240 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.066726 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.069189 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064397 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.059189 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.069189 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071240 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9150 %
Double Excitation Contribution : 9.0850 %
||T1||/||T2|| : 3.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.945022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.063547 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.097754 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.090794 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.082589 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.101083 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.080802 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.097754 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.090794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060283
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= 0.493529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399464 10.869957
2 0.401248 10.918517
3 0.493530 13.429643
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 -106.155871132941371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4151 %
Double Excitation Contribution : 8.5849 %
||T1||/||T2|| : 3.2632
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 | 10 | | 0.630219 |
| 2 3 | 2 1 | 11 | | -0.228914 |
| 3 2 | 1 1 | 5 | | 0.630219 |
| 3 2 | 2 1 | 6 | | -0.228914 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.058949 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.072010 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.067051 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.068966 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064295 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.058949 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.068966 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064295 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.072010 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.067051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191222
Printed all double excitations greater than 0.058600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6052 %
Double Excitation Contribution : 8.3948 %
||T1||/||T2|| : 3.3034
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 | 10 | | 0.631772 |
| 2 3 | 2 1 | 11 | | -0.227029 |
| 3 2 | 1 1 | 5 | | -0.631772 |
| 3 2 | 2 1 | 6 | | 0.227029 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.059189 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071240 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.066726 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.069189 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064397 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.059189 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.069189 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071240 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9150 %
Double Excitation Contribution : 9.0850 %
||T1||/||T2|| : 3.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.945022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.063547 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.097754 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.090794 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.082589 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.101083 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.080802 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.097754 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.090794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060283
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= 0.401248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399738 10.877429
2 0.401510 10.925633
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= 0.401510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399738 10.877418
2 0.401509 10.925623
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.247892189896277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7711 %
Double Excitation Contribution : 8.2289 %
||T1||/||T2|| : 3.3395
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 | 10 | | 0.631366 |
| 2 3 | 2 1 | 11 | | -0.229500 |
| 3 2 | 1 1 | 5 | | 0.631366 |
| 3 2 | 2 1 | 6 | | -0.229500 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070661 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066252 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.065763 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062838 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.065763 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062838 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070661 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9648 %
Double Excitation Contribution : 8.0352 %
||T1||/||T2|| : 3.3831
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 | 10 | | 0.632890 |
| 2 3 | 2 1 | 11 | | -0.227706 |
| 3 2 | 1 1 | 5 | | -0.632890 |
| 3 2 | 2 1 | 6 | | 0.227706 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069853 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.065913 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.065981 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062912 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.056970 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.065981 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062912 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.056970 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069853 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.065913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056693
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399747 10.877679
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.249654099508120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7769 %
Double Excitation Contribution : 8.2231 %
||T1||/||T2|| : 3.3408
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 | 10 | | 0.631378 |
| 2 3 | 2 1 | 11 | | -0.229532 |
| 3 2 | 1 1 | 5 | | 0.631378 |
| 3 2 | 2 1 | 6 | | -0.229532 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070638 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066236 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.065719 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062811 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.065719 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062811 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070638 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191601
Printed all double excitations greater than 0.057352
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.494959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3962347199 10.7820952015
2 0.4006598748 10.9025097908
3 0.4942710725 13.4498000590
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.253166740098337
@@ 4 2 -106.248741585230363
@@ 4 3 -106.155130387485698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9001 %
Double Excitation Contribution (+/-): 0.9868 % / 2.1131 %
||T1||/||T2|| : 5.5909
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 | 10 | | 0.637290 |
| 2 3 | 2 1 | 11 | | -0.257920 |
| 3 2 | 1 1 | 5 | | 0.637291 |
| 3 2 | 2 1 | 6 | | -0.257920 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035795 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7582 %
Double Excitation Contribution (+/-): 1.0328 % / 2.2091 %
||T1||/||T2|| : 5.4632
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 | 10 | | 0.647577 |
| 2 3 | 2 1 | 11 | | -0.237212 |
| 3 2 | 1 1 | 5 | | -0.647576 |
| 3 2 | 2 1 | 6 | | 0.237212 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.037000 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.037000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6874 %
Double Excitation Contribution (+/-): 0.9113 % / 2.4013 %
||T1||/||T2|| : 5.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.957788 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | 0.040508 |
| 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | 0.040508 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.050544 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.046667 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.042254 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.051636 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.040013 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.050544 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.046667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036401
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= 0.494271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396229 10.781947
2 0.400654 10.902360
3 0.494265 13.449626
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.155136791500809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9001 %
Double Excitation Contribution (+/-): 0.9868 % / 2.1131 %
||T1||/||T2|| : 5.5909
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 | 10 | | 0.637290 |
| 2 3 | 2 1 | 11 | | -0.257919 |
| 3 2 | 1 1 | 5 | | 0.637291 |
| 3 2 | 2 1 | 6 | | -0.257919 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035795 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7582 %
Double Excitation Contribution (+/-): 1.0328 % / 2.2091 %
||T1||/||T2|| : 5.4632
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 | 10 | | 0.647577 |
| 2 3 | 2 1 | 11 | | -0.237212 |
| 3 2 | 1 1 | 5 | | -0.647576 |
| 3 2 | 2 1 | 6 | | 0.237212 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.037000 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.037000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6874 %
Double Excitation Contribution (+/-): 0.9113 % / 2.4013 %
||T1||/||T2|| : 5.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.957788 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | 0.040508 |
| 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | 0.040508 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.050544 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.046667 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.042254 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.051636 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.040013 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.050544 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.046667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036401
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= 0.400654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396448 10.787910
2 0.400922 10.909638
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= 0.400922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396450 10.787964
2 0.400924 10.909693
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.248477608207779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0671 %
Double Excitation Contribution (+/-): 0.9156 % / 2.0174 %
||T1||/||T2|| : 5.7529
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 | 10 | | 0.637605 |
| 2 3 | 2 1 | 11 | | -0.258577 |
| 3 2 | 1 1 | 5 | | 0.637605 |
| 3 2 | 2 1 | 6 | | -0.258577 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035042 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9321 %
Double Excitation Contribution (+/-): 0.9580 % / 2.1099 %
||T1||/||T2|| : 5.6210
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 | 10 | | 0.648015 |
| 2 3 | 2 1 | 11 | | -0.237683 |
| 3 2 | 1 1 | 5 | | -0.648015 |
| 3 2 | 2 1 | 6 | | 0.237683 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036244 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035031
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396477 10.788695
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.252924188166219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0736 %
Double Excitation Contribution (+/-): 0.9131 % / 2.0133 %
||T1||/||T2|| : 5.7595
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 | 10 | | 0.637628 |
| 2 3 | 2 1 | 11 | | -0.258598 |
| 3 2 | 1 1 | 5 | | 0.637628 |
| 3 2 | 2 1 | 6 | | -0.258598 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035012 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197052
Printed all double excitations greater than 0.034214
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.4458050069
Total MP2 energy: -106.6448245100
Total CC2 energy: -106.6497909215
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1491863 | 4.05956 | 32742.597 | 91.02 |
| ^1A1 | 2 | 0.2398850 | 6.52760 | 52648.667 | 91.88 |
| ^1A1 | 3 | 0.2977224 | 8.10144 | 65342.520 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1498304 | 4.07709 | 32883.966 | 97.26 |
| ^3A1 | 2 | 0.2377386 | 6.46920 | 52177.588 | 96.97 |
| ^3A1 | 3 | 0.2971051 | 8.08464 | 65207.027 | 96.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2269315 | 6.17512 | 49805.700 | 90.92 |
| ^1B1 | 2 | 0.2960653 | 8.05635 | 64978.820 | 92.26 |
| ^1B1 | 3 | 0.3421501 | 9.31038 | 75093.258 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2261898 | 6.15494 | 49642.931 | 96.78 |
| ^3B1 | 2 | 0.2942141 | 8.00597 | 64572.541 | 97.46 |
| ^3B1 | 3 | 0.3391514 | 9.22878 | 74435.127 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2269315 | 6.17512 | 49805.700 | 90.92 |
| ^1B2 | 2 | 0.2960653 | 8.05635 | 64978.820 | 92.26 |
| ^1B2 | 3 | 0.3421501 | 9.31038 | 75093.258 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2261898 | 6.15494 | 49642.931 | 96.78 |
| ^3B2 | 2 | 0.2942141 | 8.00597 | 64572.541 | 97.46 |
| ^3B2 | 3 | 0.3391514 | 9.22878 | 74435.127 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3699055 | 10.06564 | 81184.866 | 92.18 |
| ^1A2 | 2 | 0.3713801 | 10.10577 | 81508.518 | 92.37 |
| ^1A2 | 3 | 0.4637486 | 12.61924 | 101781.050 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3678038 | 10.00845 | 80723.596 | 97.11 |
| ^3A2 | 2 | 0.3710058 | 10.09558 | 81426.363 | 96.98 |
| ^3A2 | 3 | 0.4646396 | 12.64349 | 101976.602 | 97.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5006046689
2 ^1A1 -106.4099059423
3 ^1A1 -106.3520684916
1 ^3A1 -106.4999605486
2 ^3A1 -106.4120523348
3 ^3A1 -106.3526858436
1 ^1B1 -106.4228594543
2 ^1B1 -106.3537256311
3 ^1B1 -106.3076408602
1 ^3B1 -106.4236010809
2 ^3B1 -106.3555767737
3 ^3B1 -106.3106395258
1 ^1B2 -106.4228594543
2 ^1B2 -106.3537256311
3 ^1B2 -106.3076408602
1 ^3B2 -106.4236010809
2 ^3B2 -106.3555767737
3 ^3B2 -106.3106395258
1 ^1A2 -106.2798854493
2 ^1A2 -106.2784107836
3 ^1A2 -106.1860423328
1 ^3A2 -106.2819871522
2 ^3A2 -106.2787851088
3 ^3A2 -106.1851513294
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6497909215
Total CCSD energy: -106.6454632857
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1885143 | 5.12974 | 41374.112 | 95.11 |
| ^1A1 | 2 | 0.2816333 | 7.66363 | 61811.365 | 95.42 |
| ^1A1 | 3 | 0.3447587 | 9.38136 | 75665.780 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1799227 | 4.89594 | 39488.459 | 98.41 |
| ^3A1 | 2 | 0.2742589 | 7.46296 | 60192.866 | 98.40 |
| ^3A1 | 3 | 0.3420750 | 9.30833 | 75076.780 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2666206 | 7.25512 | 58516.457 | 95.20 |
| ^1B1 | 2 | 0.3221235 | 8.76543 | 70697.938 | 95.27 |
| ^1B1 | 3 | 0.3743209 | 10.18579 | 82153.935 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2640025 | 7.18387 | 57941.858 | 98.39 |
| ^3B1 | 2 | 0.3169293 | 8.62408 | 69557.937 | 98.56 |
| ^3B1 | 3 | 0.3703195 | 10.07691 | 81275.743 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2666206 | 7.25512 | 58516.457 | 95.20 |
| ^1B2 | 2 | 0.3221235 | 8.76543 | 70697.938 | 95.27 |
| ^1B2 | 3 | 0.3743209 | 10.18579 | 82153.935 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2640025 | 7.18387 | 57941.858 | 98.39 |
| ^3B2 | 2 | 0.3169293 | 8.62408 | 69557.937 | 98.56 |
| ^3B2 | 3 | 0.3703195 | 10.07691 | 81275.743 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4004118 | 10.89576 | 87880.231 | 95.44 |
| ^1A2 | 2 | 0.4020300 | 10.93979 | 88235.386 | 95.65 |
| ^1A2 | 3 | 0.4944427 | 13.45447 | 108517.625 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3962930 | 10.78368 | 86976.266 | 98.58 |
| ^3A2 | 2 | 0.4013720 | 10.92189 | 88090.979 | 98.50 |
| ^3A2 | 3 | 0.4949588 | 13.46852 | 108630.908 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4569489588
2 ^1A1 -106.3638299831
3 ^1A1 -106.3007046219
1 ^3A1 -106.4655406259
2 ^3A1 -106.3712044056
3 ^3A1 -106.3033883013
1 ^1B1 -106.3788426861
2 ^1B1 -106.3233397752
3 ^1B1 -106.2711424104
1 ^3B1 -106.3814607529
2 ^3B1 -106.3285340010
3 ^3B1 -106.2751437498
1 ^1B2 -106.3788426861
2 ^1B2 -106.3233397752
3 ^1B2 -106.2711424104
1 ^3B2 -106.3814607529
2 ^3B2 -106.3285340010
3 ^3B2 -106.2751437498
1 ^1A2 -106.2450514857
2 ^1A2 -106.2434332811
3 ^1A2 -106.1510206020
1 ^3A2 -106.2491702560
2 ^3A2 -106.2440912467
3 ^3A2 -106.1505044476
Total SCF energy: -106.4458050069
Total RSTAR energy: -106.6454632857
Total CC3 energy: -106.6494014600
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1847138 | 5.02632 | 40539.984 | 90.45 |
| ^1A1 | 2 | 0.2793578 | 7.60171 | 61311.942 | 91.43 |
| ^1A1 | 3 | 0.3408828 | 9.27589 | 74815.117 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1803448 | 4.90743 | 39581.110 | 97.01 |
| ^3A1 | 2 | 0.2743501 | 7.46544 | 60212.876 | 96.82 |
| ^3A1 | 3 | 0.3391190 | 9.22790 | 74428.010 | 96.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2647847 | 7.20516 | 58113.514 | 90.85 |
| ^1B1 | 2 | 0.3216676 | 8.75302 | 70597.885 | 91.68 |
| ^1B1 | 3 | 0.3727589 | 10.14329 | 81811.124 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2628919 | 7.15365 | 57698.099 | 96.80 |
| ^3B1 | 2 | 0.3180779 | 8.65534 | 69810.021 | 97.27 |
| ^3B1 | 3 | 0.3692334 | 10.04735 | 81037.358 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2647847 | 7.20516 | 58113.514 | 90.85 |
| ^1B2 | 2 | 0.3216676 | 8.75302 | 70597.885 | 91.68 |
| ^1B2 | 3 | 0.3727589 | 10.14329 | 81811.124 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2628919 | 7.15365 | 57698.099 | 96.80 |
| ^3B2 | 2 | 0.3180779 | 8.65534 | 69810.021 | 97.27 |
| ^3B2 | 3 | 0.3692334 | 10.04735 | 81037.358 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3997474 | 10.87768 | 87734.404 | 91.78 |
| ^1A2 | 2 | 0.4015093 | 10.92562 | 88121.098 | 91.96 |
| ^1A2 | 3 | 0.4935303 | 13.42964 | 108317.386 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3964773 | 10.78870 | 87016.702 | 97.07 |
| ^3A2 | 2 | 0.4009239 | 10.90969 | 87992.614 | 96.93 |
| ^3A2 | 3 | 0.4942647 | 13.44963 | 108478.555 | 96.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4646877003
2 ^1A1 -106.3700436951
3 ^1A1 -106.3085187036
1 ^3A1 -106.4690566529
2 ^3A1 -106.3750514078
3 ^3A1 -106.3102824898
1 ^1B1 -106.3846168036
2 ^1B1 -106.3277338252
3 ^1B1 -106.2766425492
1 ^3B1 -106.3865095728
2 ^3B1 -106.3313235953
3 ^3B1 -106.2801680848
1 ^1B2 -106.3846168036
2 ^1B2 -106.3277338252
3 ^1B2 -106.2766425492
1 ^3B2 -106.3865095728
2 ^3B2 -106.3313235953
3 ^3B2 -106.2801680848
1 ^1A2 -106.2496540995
2 ^1A2 -106.2478921899
3 ^1A2 -106.1558711329
1 ^3A2 -106.2529241882
2 ^3A2 -106.2484776082
3 ^3A2 -106.1551367915
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 627.552 106.339
Date and time (Linux) : Wed Oct 9 16:46:18 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 28 seconds
Total wall time used in DALTON: 1 minute 46 seconds
Date and time (Linux) : Wed Oct 9 16:46:18 2019
Host name : nazare072.cluster
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