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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-21.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 16:44:57 2019
Host name : nazare066.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 2.100
*******************************************************************
*********** 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 0.56636347 Isotope 1
3 : 0.00000000 0.00000000 -1.53363653 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 -1.5336365256
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.327525 0.000000 1.000000 0.000000
IC 6.327525 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79869.93 MHz ( 2.664174 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969
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
-26.383409 -2.629081 -1.527804 -0.663935 -0.180053
-0.104918
Huckel EWMO eigenvalues for symmetry : 2
-0.740977 -0.119023
Huckel EWMO eigenvalues for symmetry : 3
-0.740977 -0.119023
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:57 2019
Host name : nazare066.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 -106.653815920 1.51D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.966186
@ MULPOP Li 0.63; F -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.736561542 6.15D-01 -8.27D-02 4 1 1 0
Virial theorem: -V/T = 1.995500
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.753577997 1.17D-01 -1.70D-02 4 1 1 0
Virial theorem: -V/T = 1.985687
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.755734316 3.34D-02 -2.16D-03 4 1 1 0
Virial theorem: -V/T = 1.986897
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.755990755 6.49D-03 -2.56D-04 4 1 1 0
Virial theorem: -V/T = 1.986798
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.756001658 1.29D-03 -1.09D-05 4 1 1 0
Virial theorem: -V/T = 1.986785
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.756001897 2.72D-04 -2.39D-07 4 1 1 0
Virial theorem: -V/T = 1.986803
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.756001906 3.54D-05 -8.57D-09 4 1 1 0
Virial theorem: -V/T = 1.986800
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.756001906 4.28D-06 -2.57D-10 4 1 1 0
Virial theorem: -V/T = 1.986800
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.756001906 9.77D-07 -2.74D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.756001906032 9.77D-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 -26.12205057 -2.44154678 -1.41304727 -0.51759519 0.00948136
0.08306527 0.15575534 0.32432469 0.37739669 0.51237757
0.78385130 1.88715342 2.44325003 4.09383910 4.10029750
8.34721272
2 B1 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412
4.05852452
3 B2 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412
4.05852452
4 A2 0.37739669 4.10029750
E(LUMO) : 0.00948136 au (symmetry 1)
- E(HOMO) : -0.51759519 au (symmetry 1)
------------------------------------------
gap : 0.52707655 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.756001906032
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -119.613144763175
@ Final gradient norm: 0.000000976563
Date and time (Linux) : Wed Oct 9 16:44:57 2019
Host name : nazare066.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 0.0007 0.9668 0.3010 -0.3746 0.1381 -0.1993 0.2528
2 Li :s 0.0017 0.0033 0.0651 -0.2509 0.0543 -0.2690 0.9155
3 Li :s -0.0002 -0.0028 0.0062 -0.0710 -0.9282 0.5867 -1.4918
4 Li :pz 0.0007 -0.0022 -0.0480 0.0602 0.1024 -0.4274 -0.7636
5 Li :pz -0.0002 0.0011 0.0115 -0.0587 0.4969 1.0522 0.3637
6 Li :dxx -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448
7 Li :dyy -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448
8 Li :dzz -0.0001 -0.0004 -0.0289 0.0479 -0.0017 -0.0369 0.2338
9 F :s 1.0007 -0.0033 0.0095 -0.0004 -0.0056 -0.0115 -0.0166
10 F :s 0.0050 0.1290 -0.9410 -0.0340 0.0155 -0.1090 -0.0317
11 F :s -0.0028 -0.0236 -0.0380 0.0273 0.0675 0.1283 0.1858
12 F :pz -0.0005 -0.0794 0.0527 -0.9950 0.0259 -0.0801 0.0492
13 F :pz 0.0005 0.0225 0.0196 -0.0555 -0.0236 -0.0443 -0.1457
16 F :dzz -0.0006 0.0056 -0.0053 0.0106 0.0005 -0.0033 -0.0042
Orbital 8 9 10 11 12 13 14
1 Li :s -0.3754 0.0000 0.4791 -1.5324 0.8135 -1.1126 0.1806
2 Li :s -0.8173 0.0000 1.0956 -5.2102 1.4440 -2.2992 0.0553
3 Li :s 0.7212 -0.0000 -0.5561 -0.1157 -0.1455 0.3750 0.0351
4 Li :pz -0.7859 -0.0000 1.3750 -0.4819 -0.2321 -1.0625 0.0043
5 Li :pz 0.4561 0.0000 -0.4595 0.2111 -0.0275 0.3319 -0.0131
6 Li :dxx -0.2549 -0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183
7 Li :dyy -0.2549 0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183
8 Li :dzz 0.3289 -0.0000 0.6730 1.2349 -0.5848 0.0819 -0.0475
9 F :s 0.0048 0.0000 0.0670 -0.0252 -0.0303 -0.7566 0.0373
10 F :s 0.1768 0.0000 -0.1110 0.0239 -0.1305 -3.0630 0.1865
11 F :s 0.1046 -0.0000 -1.3495 0.7095 0.2755 4.9573 -0.1733
12 F :pz -0.1640 -0.0000 -0.1203 -0.0793 -1.3771 0.0642 -0.1128
13 F :pz -0.1145 0.0000 -0.0848 -0.4031 2.1149 -0.2986 0.1937
14 F :dxx -0.0018 -0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826
15 F :dyy -0.0018 0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826
16 F :dzz 0.0046 -0.0000 0.0216 0.0023 0.0177 -0.1668 -0.5885
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200
2 Li :px 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606
3 Li :dxz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356
4 F :px -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667
5 F :px -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119
6 F :dxz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200
2 Li :py 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606
3 Li :dyz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356
4 F :py -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667
5 F :py -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119
6 F :dyz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9994 -0.0675
2 F :dxy -0.0100 1.0016
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 16:44:57 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1221
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4415
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 : -106.9587233788742111
Iter. 1: Coupled cluster CC2 energy : -106.9585089443180124
Iter. 2: Coupled cluster CC2 energy : -106.9612010791689727
Iter. 3: Coupled cluster CC2 energy : -106.9620930719860752
Iter. 4: Coupled cluster CC2 energy : -106.9621249805852727
Iter. 5: Coupled cluster CC2 energy : -106.9621196597706216
Iter. 6: Coupled cluster CC2 energy : -106.9621328054431331
Iter. 7: Coupled cluster CC2 energy : -106.9621360096649028
Iter. 8: Coupled cluster CC2 energy : -106.9621344777396814
Iter. 9: Coupled cluster CC2 energy : -106.9621343315394597
Iter. 10: Coupled cluster CC2 energy : -106.9621344711958244
Iter. 11: Coupled cluster CC2 energy : -106.9621344286848483
Iter. 12: Coupled cluster CC2 energy : -106.9621344105590168
Iter. 13: Coupled cluster CC2 energy : -106.9621344309232995
Iter. 14: Coupled cluster CC2 energy : -106.9621344247096175
CC2 energy converged to within 0.10D-07 is -106.962134424710
Final 2-norm of the CC vector function: 5.17866756D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7560019060
Total MP2 energy: -106.9587233789
Total CC2 energy: -106.9621344247
+--------------------------------------------+
! 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. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2040929128 5.5536506652
2 0.2945107930 8.0140463423
3 0.3364530457 9.1553530944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.758041511893879
@@ 1 2 -106.667623631709859
@@ 1 3 -106.625681379036152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4261 %
Double Excitation Contribution : 7.5739 %
||T1||/||T2|| : 3.4933
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 | | 0.872905 |
| 1 1 | 2 2 | 14 | | -0.302880 |
| 1 1 | 3 2 | 15 | | -0.240522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.065514 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.069438 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.068236 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087467 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.084878 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057506 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087467 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.084878 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7673 %
Double Excitation Contribution : 7.2327 %
||T1||/||T2|| : 3.5814
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 | | 0.258645 |
| 1 1 | 2 2 | 14 | | 0.887858 |
| 1 1 | 3 2 | 15 | | -0.212245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.064324 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.062540 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.069364 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.076621 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.086973 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.059146 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.076621 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.086973 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.059146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192632
Printed all double excitations greater than 0.053787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5225 %
Double Excitation Contribution : 6.4775 %
||T1||/||T2|| : 3.7997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.651729 |
| 2 2 | 2 1 | 26 | | 0.195106 |
| 3 3 | 1 1 | 30 | | -0.651729 |
| 3 3 | 2 1 | 31 | | -0.195106 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.077330 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.069550 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.059060 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.059060 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.077330 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.069550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193414
Printed all double excitations greater than 0.050902
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035920385 5.5400211819
2 0.2915663118 7.9339229328
3 0.3288488048 8.9484311753
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.758542386201995
@@ 1 2 -106.670568112920819
@@ 1 3 -106.633285619875252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0564 %
Double Excitation Contribution (+/-): 1.0630 % / 1.8806 %
||T1||/||T2|| : 5.7421
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 | | 0.889337 |
| 1 1 | 2 2 | 14 | | -0.323230 |
| 1 1 | 3 2 | 15 | | -0.243179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.034516 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.034740 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038505 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044731 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039125 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.043199 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038505 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044731 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039125 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.043199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1603 %
Double Excitation Contribution (+/-): 1.0577 % / 1.7820 %
||T1||/||T2|| : 5.8494
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 | | 0.270863 |
| 1 1 | 2 2 | 14 | | 0.898791 |
| 1 1 | 3 2 | 15 | | -0.235423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034931 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.036021 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.035455 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.038755 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038515 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043856 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.035455 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.038755 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038515 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8072 %
Double Excitation Contribution (+/-): 0.8886 % / 1.3042 %
||T1||/||T2|| : 6.6787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.643046 |
| 2 2 | 2 1 | 26 | | 0.244001 |
| 3 3 | 1 1 | 30 | | 0.643046 |
| 3 3 | 2 1 | 31 | | 0.244001 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032688 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.032765 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.029996 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.029996 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029616
*******************************************************************************
--------------------------
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. 11
Start vector guessed from diagonal
... selected element no. 6
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 0.2625549724 7.1444842289
2 0.2799059863 7.6166293348
3 0.3531008706 9.6083634540
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.699579452356616
@@ 2 2 -106.682228438447893
@@ 2 3 -106.609033554138577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9729 %
Double Excitation Contribution : 7.0271 %
||T1||/||T2|| : 3.6374
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 | | 0.874653 |
| 1 2 | 2 1 | 12 | | -0.311397 |
| 1 2 | 3 1 | 13 | | -0.231388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.060158 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100733 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.089960 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056338 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.056860 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083620 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.078070 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.054688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4203 %
Double Excitation Contribution : 7.5797 %
||T1||/||T2|| : 3.4919
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 | | 0.918007 |
| 2 1 | 2 2 | 7 | | 0.267799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059987 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.089375 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092744 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060509 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.086902 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091146 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.067365 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.070857 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.071824 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.192271
Printed all double excitations greater than 0.055062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3373 %
Double Excitation Contribution : 6.6627 %
||T1||/||T2|| : 3.7429
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 | | 0.267129 |
| 1 2 | 2 1 | 12 | | 0.887890 |
| 1 2 | 3 1 | 13 | | -0.219853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.057886 |
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.053706 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.056553 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.057462 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.084189 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.094843 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057557 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072165 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.079969 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.052373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193223
Printed all double excitations greater than 0.051624
*******************************************************************************
--------------------------
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. 11
Start vector guessed from diagonal
... selected element no. 6
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 0.2613085365 7.1105669844
2 0.2787491736 7.5851508608
3 0.3500452622 9.5252161205
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.700825888196036
@@ 2 2 -106.683385251117002
@@ 2 3 -106.612089162514806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5844 %
Double Excitation Contribution (+/-): 0.7433 % / 1.6723 %
||T1||/||T2|| : 6.3559
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 | | 0.885349 |
| 1 2 | 2 1 | 12 | | -0.337730 |
| 1 2 | 3 1 | 13 | | -0.231328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045300 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.044891 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.036476 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042187 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036252 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.039441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0849 %
Double Excitation Contribution (+/-): 1.0115 % / 1.9036 %
||T1||/||T2|| : 5.7710
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 | | 0.933087 |
| 2 1 | 2 2 | 7 | | 0.289869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | -0.035507 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.044205 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.042553 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046724 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.040309 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.044076 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042082 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046223 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.036155 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.036596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5887 %
Double Excitation Contribution (+/-): 0.7501 % / 1.6612 %
||T1||/||T2|| : 6.3618
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 | | 0.296711 |
| 1 2 | 2 1 | 12 | | 0.892482 |
| 1 2 | 3 1 | 13 | | -0.230821 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.042057 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.044226 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033047 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035997 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035444 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031056
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 6
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 0.2625549724 7.1444842289
2 0.2799059863 7.6166293348
3 0.3531008706 9.6083634540
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.699579452356616
@@ 3 2 -106.682228438447893
@@ 3 3 -106.609033554138577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9729 %
Double Excitation Contribution : 7.0271 %
||T1||/||T2|| : 3.6374
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 | | 0.874653 |
| 1 3 | 2 1 | 14 | | -0.311397 |
| 1 3 | 3 1 | 15 | | -0.231388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083620 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.078070 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.060158 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100733 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.089960 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056338 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.056860 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.054688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4203 %
Double Excitation Contribution : 7.5797 %
||T1||/||T2|| : 3.4919
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 | | 0.918007 |
| 3 1 | 2 2 | 7 | | 0.267799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.086902 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091146 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060468 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059987 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.089375 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092744 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060509 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.067365 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.070857 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.071824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.192271
Printed all double excitations greater than 0.055062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3373 %
Double Excitation Contribution : 6.6627 %
||T1||/||T2|| : 3.7429
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 | | 0.267129 |
| 1 3 | 2 1 | 14 | | 0.887890 |
| 1 3 | 3 1 | 15 | | -0.219853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.053706 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.056553 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072165 |
| 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.057886 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.079969 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.052373 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.057462 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.084189 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.094843 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193223
Printed all double excitations greater than 0.051624
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 6
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 0.2613085365 7.1105669844
2 0.2787491736 7.5851508608
3 0.3500452622 9.5252161205
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.700825888196036
@@ 3 2 -106.683385251117002
@@ 3 3 -106.612089162514806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5844 %
Double Excitation Contribution (+/-): 0.7433 % / 1.6723 %
||T1||/||T2|| : 6.3559
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 | | 0.885349 |
| 1 3 | 2 1 | 14 | | -0.337730 |
| 1 3 | 3 1 | 15 | | -0.231328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042187 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.039441 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045300 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.044891 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036252 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.036476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0849 %
Double Excitation Contribution (+/-): 1.0115 % / 1.9036 %
||T1||/||T2|| : 5.7710
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 | | 0.933087 |
| 3 1 | 2 2 | 7 | | 0.289869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.044076 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046223 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.035507 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.044205 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042553 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046724 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.036155 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.036596 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.040309 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5887 %
Double Excitation Contribution (+/-): 0.7501 % / 1.6612 %
||T1||/||T2|| : 6.3618
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 | | 0.296711 |
| 1 3 | 2 1 | 14 | | 0.892482 |
| 1 3 | 3 1 | 15 | | -0.230821 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035997 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040001 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.042057 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.044226 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033047 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031056
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3364538078 9.1553738324
2 0.3379056781 9.1948812340
3 0.4462226398 12.1423356935
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.625680616931149
@@ 4 2 -106.624228746590319
@@ 4 3 -106.515911784957396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0810 %
Double Excitation Contribution : 6.9190 %
||T1||/||T2|| : 3.6678
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 | | 0.650175 |
| 2 3 | 2 1 | 11 | | 0.194627 |
| 3 2 | 1 1 | 5 | | 0.650206 |
| 3 2 | 2 1 | 6 | | 0.194638 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067712 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.068006 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059854 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060303 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059852 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060300 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067710 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192957
Printed all double excitations greater than 0.052608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3266 %
Double Excitation Contribution : 6.6734 %
||T1||/||T2|| : 3.7396
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 | | 0.651486 |
| 2 3 | 2 1 | 11 | | 0.193307 |
| 3 2 | 1 1 | 5 | | -0.651444 |
| 3 2 | 2 1 | 6 | | -0.193294 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066601 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.067818 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059605 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.060436 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059609 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060440 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066605 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.067823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193211
Printed all double excitations greater than 0.051666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5591 %
Double Excitation Contribution : 6.4409 %
||T1||/||T2|| : 3.8113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 11 | | 0.653012 |
| 3 2 | 2 1 | 6 | | 0.653528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.061205 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.064421 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.053858 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.070224 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.064374 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.053816 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.070177 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.061157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.193452
Printed all double excitations greater than 0.050758
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3341271957 9.0920634973
2 0.3374093435 9.1813752822
3 0.4421311458 12.0310004807
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.628007229006556
@@ 4 2 -106.624725081203721
@@ 4 3 -106.520003278867236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6493 %
Double Excitation Contribution (+/-): 0.7011 % / 1.6496 %
||T1||/||T2|| : 6.4452
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 | | 0.657942 |
| 2 3 | 2 1 | 11 | | 0.217814 |
| 3 2 | 1 1 | 5 | | 0.657940 |
| 3 2 | 2 1 | 6 | | 0.217813 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033200 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034031 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033200 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5150 %
Double Excitation Contribution (+/-): 0.7338 % / 1.7511 %
||T1||/||T2|| : 6.2643
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 | | -0.664859 |
| 2 3 | 2 1 | 11 | | -0.200600 |
| 3 2 | 1 1 | 5 | | 0.664880 |
| 3 2 | 2 1 | 6 | | 0.200606 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034428 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034767 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034427 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.034766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8079 %
Double Excitation Contribution (+/-): 0.6555 % / 1.5366 %
||T1||/||T2|| : 6.6797
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 | | -0.215636 |
| 2 3 | 2 1 | 11 | | 0.658100 |
| 3 2 | 1 1 | 5 | | -0.215699 |
| 3 2 | 2 1 | 6 | | 0.658285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.030291 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.030281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029611
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 : -106.9621344247096175
Iter. 1: Coupled cluster CCSD energy : -106.9563134151122483
Iter. 2: Coupled cluster CCSD energy : -106.9582776073309844
Iter. 3: Coupled cluster CCSD energy : -106.9593737405057681
Iter. 4: Coupled cluster CCSD energy : -106.9593113635295225
Iter. 5: Coupled cluster CCSD energy : -106.9592885960086477
Iter. 6: Coupled cluster CCSD energy : -106.9592734800816487
Iter. 7: Coupled cluster CCSD energy : -106.9592658768061852
Iter. 8: Coupled cluster CCSD energy : -106.9592666483146957
Iter. 9: Coupled cluster CCSD energy : -106.9592682869032814
Iter. 10: Coupled cluster CCSD energy : -106.9592685695862286
Iter. 11: Coupled cluster CCSD energy : -106.9592688748786173
Iter. 12: Coupled cluster CCSD energy : -106.9592689424894161
Iter. 13: Coupled cluster CCSD energy : -106.9592689136399599
Iter. 14: Coupled cluster CCSD energy : -106.9592688932001465
Iter. 15: Coupled cluster CCSD energy : -106.9592688908562508
CCSD energy converged to within 0.10D-07 is -106.959268890856
Final 2-norm of the CC vector function: 1.54712945D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9621344247
Total CCSD energy: -106.9592688909
+--------------------------------------------+
! 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 0.2427006790 6.6042214247
2 0.3337980912 9.0831081084
3 0.3618418281 9.8462170078
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.716568211841604
@@ 1 2 -106.625470799649051
@@ 1 3 -106.597427062750612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4223 %
Double Excitation Contribution : 4.5777 %
||T1||/||T2|| : 4.5657
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 | | 0.862755 |
| 1 1 | 2 2 | 14 | | -0.350892 |
| 1 1 | 3 2 | 15 | | -0.254239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061689 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.056915 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.063398 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050581 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.056915 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.063398 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6064 %
Double Excitation Contribution : 4.3936 %
||T1||/||T2|| : 4.6648
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 | | 0.298846 |
| 1 1 | 2 2 | 14 | | 0.865188 |
| 1 1 | 3 2 | 15 | | -0.271744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063010 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.049552 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.062761 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.051037 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.049552 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.062761 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6523 %
Double Excitation Contribution : 4.3477 %
||T1||/||T2|| : 4.6905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.639648 |
| 2 2 | 2 1 | 26 | | 0.245878 |
| 3 3 | 1 1 | 30 | | -0.639648 |
| 3 3 | 2 1 | 31 | | -0.245878 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.061159 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.061669 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.041997 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.042560 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.042560 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.061159 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061669 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.041997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041702
--------------------------
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 0.2399194538 6.5285404374
2 0.3277608671 8.9188268840
3 0.3501485853 9.5280276839
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.719349437034964
@@ 1 2 -106.631508023744786
@@ 1 3 -106.609120305602062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3628 %
Double Excitation Contribution (+/-): 0.4897 % / 1.1475 %
||T1||/||T2|| : 7.7511
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 | | 0.866688 |
| 1 1 | 2 2 | 14 | | -0.379705 |
| 1 1 | 3 2 | 15 | | -0.252435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.030736 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.029197 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.025800 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.032075 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.029197 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.025800 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.032075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.4906 % / 1.0644 %
||T1||/||T2|| : 7.9567
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 | | 0.311076 |
| 1 1 | 2 2 | 14 | | 0.860989 |
| 1 1 | 3 2 | 15 | | -0.308675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.031151 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.025068 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.031697 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.025515 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.025068 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.031697 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.025515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7483 %
Double Excitation Contribution (+/-): 0.4668 % / 0.7849 %
||T1||/||T2|| : 8.8820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.613437 |
| 2 2 | 2 1 | 26 | | 0.300853 |
| 3 3 | 1 1 | 30 | | 0.613437 |
| 3 3 | 2 1 | 31 | | 0.300853 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025096 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022376
*******************************************************************************
--------------------------
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 0.2889642387 7.8631169209
2 0.3173801523 8.6363532653
3 0.3793435213 10.3224623060
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.670304652202773
@@ 2 2 -106.641888738539194
@@ 2 3 -106.579925369542593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3432 %
Double Excitation Contribution : 4.6568 %
||T1||/||T2|| : 4.5248
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 | | 0.866491 |
| 1 2 | 2 1 | 12 | | -0.352386 |
| 1 2 | 3 1 | 13 | | -0.241476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.073604 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.078928 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058005 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.057418 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.061095 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.044794 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.043162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4741 %
Double Excitation Contribution : 4.5259 %
||T1||/||T2|| : 4.5929
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 | | 0.897763 |
| 2 1 | 2 2 | 7 | | 0.358442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.059182 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068055 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.052441 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.056253 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065879 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.042622 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.063285 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6070 %
Double Excitation Contribution : 4.3930 %
||T1||/||T2|| : 4.6651
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 | | 0.297810 |
| 1 2 | 2 1 | 12 | | 0.871587 |
| 1 2 | 3 1 | 13 | | -0.276603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.044893 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.064291 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.080354 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058403 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.050066 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.060859 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041919
*******************************************************************************
--------------------------
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 0.2851861243 7.7603091988
2 0.3148475292 8.5674370847
3 0.3755407612 10.2189839387
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.674082766587190
@@ 2 2 -106.644421361653201
@@ 2 3 -106.583728129687529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5371 %
Double Excitation Contribution (+/-): 0.3502 % / 1.1127 %
||T1||/||T2|| : 8.2072
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 | | 0.865483 |
| 1 2 | 2 1 | 12 | | -0.384232 |
| 1 2 | 3 1 | 13 | | -0.239240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033771 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.038242 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.028595 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.029117 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.025040 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4469 %
Double Excitation Contribution (+/-): 0.4477 % / 1.1054 %
||T1||/||T2|| : 7.9615
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 | | 0.899931 |
| 2 1 | 2 2 | 7 | | 0.384896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027965 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026286 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033371 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026031 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.028345 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027373 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033142 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.031899 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.3439 % / 1.0788 %
||T1||/||T2|| : 8.3241
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 | | 0.336030 |
| 1 2 | 2 1 | 12 | | 0.862158 |
| 1 2 | 3 1 | 13 | | -0.289241 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.031614 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037109 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.028684 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.024836 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.023866 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023855
*******************************************************************************
--------------------------
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 0.2889642387 7.8631169209
2 0.3173801523 8.6363532653
3 0.3793435213 10.3224623060
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.670304652202773
@@ 3 2 -106.641888738539194
@@ 3 3 -106.579925369542607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3432 %
Double Excitation Contribution : 4.6568 %
||T1||/||T2|| : 4.5248
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 | | 0.866491 |
| 1 3 | 2 1 | 14 | | -0.352386 |
| 1 3 | 3 1 | 15 | | -0.241476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.057418 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.061095 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.044794 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.073604 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.078928 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058005 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.043162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4741 %
Double Excitation Contribution : 4.5259 %
||T1||/||T2|| : 4.5929
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 | | 0.897763 |
| 3 1 | 2 2 | 7 | | 0.358442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.056253 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065879 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051772 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.059182 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068055 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.052441 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.042622 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.063285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6070 %
Double Excitation Contribution : 4.3930 %
||T1||/||T2|| : 4.6651
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 | | 0.297810 |
| 1 3 | 2 1 | 14 | | 0.871587 |
| 1 3 | 3 1 | 15 | | -0.276603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.044893 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.050066 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.060859 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045350 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.064291 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.080354 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041919
*******************************************************************************
--------------------------
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 0.2851861243 7.7603091988
2 0.3148475292 8.5674370847
3 0.3755407612 10.2189839387
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.674082766587176
@@ 3 2 -106.644421361653201
@@ 3 3 -106.583728129687529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5371 %
Double Excitation Contribution (+/-): 0.3502 % / 1.1127 %
||T1||/||T2|| : 8.2072
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 | | 0.865483 |
| 1 3 | 2 1 | 14 | | -0.384232 |
| 1 3 | 3 1 | 15 | | -0.239240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.029117 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.030812 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033771 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.038242 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.028595 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.025040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4469 %
Double Excitation Contribution (+/-): 0.4477 % / 1.1054 %
||T1||/||T2|| : 7.9615
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 | | 0.899931 |
| 3 1 | 2 2 | 7 | | 0.384896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.028345 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033142 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025975 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027965 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026286 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033371 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026031 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.031899 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.3439 % / 1.0788 %
||T1||/||T2|| : 8.3241
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 | | 0.336030 |
| 1 3 | 2 1 | 14 | | 0.862158 |
| 1 3 | 3 1 | 15 | | -0.289241 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.024836 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030439 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.031614 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037109 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.028684 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.023866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023855
*******************************************************************************
--------------------------
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 0.3618420732 9.8462236779
2 0.3633662142 9.8876976623
3 0.4681514649 12.7390493786
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.597426817628488
@@ 4 2 -106.595902676700717
@@ 4 3 -106.491117426001949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3870 %
Double Excitation Contribution : 4.6130 %
||T1||/||T2|| : 4.5473
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 | | 0.638766 |
| 2 3 | 2 1 | 11 | | 0.245528 |
| 3 2 | 1 1 | 5 | | 0.638763 |
| 3 2 | 2 1 | 6 | | 0.245527 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.050692 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.057552 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.046534 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.046534 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.050692 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.057553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6414 %
Double Excitation Contribution : 4.3586 %
||T1||/||T2|| : 4.6844
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 | | 0.639754 |
| 2 3 | 2 1 | 11 | | 0.245386 |
| 3 2 | 1 1 | 5 | | -0.639760 |
| 3 2 | 2 1 | 6 | | -0.245389 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.049110 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.056884 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046365 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.046365 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.049109 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.056884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4270 %
Double Excitation Contribution : 4.5730 %
||T1||/||T2|| : 4.5681
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 | | -0.254788 |
| 2 3 | 2 1 | 11 | | 0.636819 |
| 3 2 | 1 1 | 5 | | -0.254835 |
| 3 2 | 2 1 | 6 | | 0.636939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.056467 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.049812 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.045654 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.056253 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.049803 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.045645 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.056244 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.056456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042769
*******************************************************************************
--------------------------
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 0.3576696947 9.7326874815
2 0.3626766015 9.8689323466
3 0.4635211414 12.6130518671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.601599196203438
@@ 4 2 -106.596592289384162
@@ 4 3 -106.495747749490519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6420 %
Double Excitation Contribution (+/-): 0.3005 % / 1.0575 %
||T1||/||T2|| : 8.5228
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 | | 0.636404 |
| 2 3 | 2 1 | 11 | | 0.273251 |
| 3 2 | 1 1 | 5 | | 0.636404 |
| 3 2 | 2 1 | 6 | | 0.273251 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.024290 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028235 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.024290 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5567 %
Double Excitation Contribution (+/-): 0.3160 % / 1.1273 %
||T1||/||T2|| : 8.2634
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 | | -0.647686 |
| 2 3 | 2 1 | 11 | | -0.252652 |
| 3 2 | 1 1 | 5 | | 0.647685 |
| 3 2 | 2 1 | 6 | | 0.252652 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025564 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029110 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025564 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6144 %
Double Excitation Contribution (+/-): 0.3142 % / 1.0715 %
||T1||/||T2|| : 8.4362
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 | | -0.286707 |
| 2 3 | 2 1 | 11 | | 0.632101 |
| 3 2 | 1 1 | 5 | | -0.286703 |
| 3 2 | 2 1 | 6 | | 0.632091 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.027291 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.027292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
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 : -106.9592688908562508
Iter. 1: Coupled cluster CC3 energy : -106.9628833039181899
Iter. 2: Coupled cluster CC3 energy : -106.9624384847050749
Iter. 3: Coupled cluster CC3 energy : -106.9625260975166867
Iter. 4: Coupled cluster CC3 energy : -106.9625546469788873
Iter. 5: Coupled cluster CC3 energy : -106.9625599523490536
Iter. 6: Coupled cluster CC3 energy : -106.9625591397017246
Iter. 7: Coupled cluster CC3 energy : -106.9625589367284846
Iter. 8: Coupled cluster CC3 energy : -106.9625589445170988
CC3 energy converged to within 0.10D-07 is -106.962558944517
Final 2-norm of the CC vector function: 8.02945274D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9592688909
Total CC3 energy: -106.9625589445
+--------------------------------------------+
! 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= 0.361842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2399845913 6.5303129183
2 0.3328894006 9.0583813787
3 0.3630776500 9.8798454310
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.722574353218477
@@ 1 2 -106.629669543933048
@@ 1 3 -106.599481294559880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1899 %
Double Excitation Contribution : 8.8101 %
||T1||/||T2|| : 3.2172
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 | | 0.846661 |
| 1 1 | 2 2 | 14 | | -0.333286 |
| 1 1 | 3 2 | 15 | | -0.254434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.068142 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064758 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063210 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096941 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093663 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096941 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.190987
Printed all double excitations greater than 0.059364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9672 %
Double Excitation Contribution : 8.0328 %
||T1||/||T2|| : 3.3836
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 | | 0.279786 |
| 1 1 | 2 2 | 14 | | 0.855195 |
| 1 1 | 3 2 | 15 | | -0.260673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.060111 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.057892 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.064674 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.083440 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.090484 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.083440 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.090484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191799
Printed all double excitations greater than 0.056685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1310 %
Double Excitation Contribution : 6.8690 %
||T1||/||T2|| : 3.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.630311 |
| 2 2 | 2 1 | 26 | | 0.244503 |
| 3 3 | 1 1 | 30 | | -0.630311 |
| 3 3 | 2 1 | 31 | | -0.244503 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083768 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.076826 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.058023 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.058023 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083768 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.076826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052417
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= 0.363078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239985 6.530311
2 0.332884 9.058242
3 0.363079 9.879885
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.599479838986525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1898 %
Double Excitation Contribution : 8.8102 %
||T1||/||T2|| : 3.2172
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 | | 0.846663 |
| 1 1 | 2 2 | 14 | | -0.333276 |
| 1 1 | 3 2 | 15 | | -0.254440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.068142 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064759 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063210 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096943 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093665 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096943 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.190987
Printed all double excitations greater than 0.059364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9631 %
Double Excitation Contribution : 8.0369 %
||T1||/||T2|| : 3.3827
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 | | 0.279751 |
| 1 1 | 2 2 | 14 | | 0.855172 |
| 1 1 | 3 2 | 15 | | -0.260704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.060139 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.057903 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.064678 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.083470 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.090504 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.083470 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.090504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191795
Printed all double excitations greater than 0.056699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1310 %
Double Excitation Contribution : 6.8690 %
||T1||/||T2|| : 3.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.630311 |
| 2 2 | 2 1 | 26 | | 0.244503 |
| 3 3 | 1 1 | 30 | | -0.630311 |
| 3 3 | 2 1 | 31 | | -0.244503 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083768 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.076826 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.058023 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.058023 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083768 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.076826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052417
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= 0.332884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240086 6.533078
2 0.332949 9.060004
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.629609901219794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2964 %
Double Excitation Contribution : 8.7036 %
||T1||/||T2|| : 3.2387
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 | | 0.847090 |
| 1 1 | 2 2 | 14 | | -0.333728 |
| 1 1 | 3 2 | 15 | | -0.254420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.067270 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064314 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063245 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096070 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093109 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096070 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191098
Printed all double excitations greater than 0.059004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0523 %
Double Excitation Contribution : 7.9477 %
||T1||/||T2|| : 3.4033
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 | | 0.280215 |
| 1 1 | 2 2 | 14 | | 0.855452 |
| 1 1 | 3 2 | 15 | | -0.260991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.059495 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.057608 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.064698 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.082722 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.090007 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.082722 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.090007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191888
Printed all double excitations greater than 0.056383
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240385 6.541201
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240385 6.541207
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.722174009930328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6033 %
Double Excitation Contribution : 8.3967 %
||T1||/||T2|| : 3.3029
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 | | 0.848312 |
| 1 1 | 2 2 | 14 | | -0.334737 |
| 1 1 | 3 2 | 15 | | -0.254613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.064752 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.062991 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063343 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.093522 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.091474 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.093522 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.091474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057954
--------------------------
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= 0.350149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2382692414 6.4836358743
2 0.3283238983 8.9341477432
3 0.3529681085 9.6047508130
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.724289703073538
@@ 1 2 -106.634235046170332
@@ 1 3 -106.609590836061827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5579 %
Double Excitation Contribution (+/-): 1.1898 % / 2.2523 %
||T1||/||T2|| : 5.2964
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 | | 0.864029 |
| 1 1 | 2 2 | 14 | | -0.361312 |
| 1 1 | 3 2 | 15 | | -0.257170 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043319 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049876 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040834 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047740 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043319 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049876 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040834 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9204 %
Double Excitation Contribution (+/-): 1.1056 % / 1.9740 %
||T1||/||T2|| : 5.6099
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 | | 0.290933 |
| 1 1 | 2 2 | 14 | | 0.865488 |
| 1 1 | 3 2 | 15 | | -0.294077 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038047 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041999 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038113 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045865 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038047 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041999 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038113 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8661 %
Double Excitation Contribution (+/-): 0.9238 % / 1.2100 %
||T1||/||T2|| : 6.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.613691 |
| 2 2 | 2 1 | 26 | | 0.296822 |
| 3 3 | 1 1 | 30 | | 0.613691 |
| 3 3 | 2 1 | 31 | | 0.296822 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032250 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.033229 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033147 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033147 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029216
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= 0.352968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238252 6.483177
2 0.328316 8.933940
3 0.352986 9.605247
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.609572588723253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5533 %
Double Excitation Contribution (+/-): 1.1914 % / 2.2554 %
||T1||/||T2|| : 5.2927
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 | | 0.864025 |
| 1 1 | 2 2 | 14 | | -0.361247 |
| 1 1 | 3 2 | 15 | | -0.257195 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043359 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049923 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040857 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047772 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043359 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049923 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040857 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9168 %
Double Excitation Contribution (+/-): 1.1071 % / 1.9761 %
||T1||/||T2|| : 5.6066
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 | | 0.290890 |
| 1 1 | 2 2 | 14 | | 0.865486 |
| 1 1 | 3 2 | 15 | | -0.294059 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038077 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042032 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038135 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045885 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038077 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042032 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038135 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8661 %
Double Excitation Contribution (+/-): 0.9238 % / 1.2100 %
||T1||/||T2|| : 6.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.613697 |
| 2 2 | 2 1 | 26 | | 0.296824 |
| 3 3 | 1 1 | 30 | | 0.613697 |
| 3 3 | 2 1 | 31 | | 0.296824 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032250 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.033229 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033147 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033147 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029216
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= 0.328316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238323 6.485107
2 0.328344 8.934687
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.634215228374060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5934 %
Double Excitation Contribution (+/-): 1.1751 % / 2.2315 %
||T1||/||T2|| : 5.3249
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 | | 0.864099 |
| 1 1 | 2 2 | 14 | | -0.361649 |
| 1 1 | 3 2 | 15 | | -0.257107 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042972 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049538 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040610 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047522 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042972 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049538 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040610 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9484 %
Double Excitation Contribution (+/-): 1.0939 % / 1.9577 %
||T1||/||T2|| : 5.6365
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 | | 0.291372 |
| 1 1 | 2 2 | 14 | | 0.865457 |
| 1 1 | 3 2 | 15 | | -0.294236 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.037774 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041733 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037936 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045676 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.037774 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041733 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037936 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034938
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238545 6.491150
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238548 6.491211
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.724011315809264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7266 %
Double Excitation Contribution (+/-): 1.1194 % / 2.1540 %
||T1||/||T2|| : 5.4359
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 | | 0.864371 |
| 1 1 | 2 2 | 14 | | -0.362694 |
| 1 1 | 3 2 | 15 | | -0.256957 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041632 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.048263 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039753 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046688 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041632 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.048263 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039753 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036185
*******************************************************************************
--------------------------
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= 0.379344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2892548505 7.8710248710
2 0.3162584807 8.6058310271
3 0.3812962153 10.3755978117
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.673304094036567
@@ 2 2 -106.646300463850679
@@ 2 3 -106.581262729239370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1107 %
Double Excitation Contribution : 7.8893 %
||T1||/||T2|| : 3.4169
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 | | 0.852755 |
| 1 2 | 2 1 | 12 | | -0.341847 |
| 1 2 | 3 1 | 13 | | -0.241157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.060082 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103392 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.101261 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056985 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089209 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.084611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6984 %
Double Excitation Contribution : 8.3016 %
||T1||/||T2|| : 3.3235
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 | | 0.881416 |
| 2 1 | 2 2 | 7 | | 0.348908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062364 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096632 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097291 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.058222 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094168 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095297 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.061738 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.065518 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191519
Printed all double excitations greater than 0.057625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7851 %
Double Excitation Contribution : 7.2149 %
||T1||/||T2|| : 3.5861
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 | | 0.287620 |
| 1 2 | 2 1 | 12 | | 0.861457 |
| 1 2 | 3 1 | 13 | | -0.267511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.054018 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.057311 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089745 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.101076 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058014 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076661 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053721
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= 0.381296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289253 7.870969
2 0.316251 8.605622
3 0.381296 10.375585
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.581263197770880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1055 %
Double Excitation Contribution : 7.8945 %
||T1||/||T2|| : 3.4157
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 | | 0.852740 |
| 1 2 | 2 1 | 12 | | -0.341821 |
| 1 2 | 3 1 | 13 | | -0.241151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.060117 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103432 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.101284 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056993 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089249 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.084634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191943
Printed all double excitations greater than 0.056194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6925 %
Double Excitation Contribution : 8.3075 %
||T1||/||T2|| : 3.3222
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 | | 0.881382 |
| 2 1 | 2 2 | 7 | | 0.348904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062404 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096678 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097320 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.058262 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094217 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095330 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.061782 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.065548 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191512
Printed all double excitations greater than 0.057646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7807 %
Double Excitation Contribution : 7.2193 %
||T1||/||T2|| : 3.5849
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 | | 0.287600 |
| 1 2 | 2 1 | 12 | | 0.861446 |
| 1 2 | 3 1 | 13 | | -0.267503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.054050 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.057334 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089779 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.101103 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058019 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076695 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192646
Printed all double excitations greater than 0.053737
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= 0.316251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289320 7.872797
2 0.316402 8.609748
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= 0.316402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289320 7.872799
2 0.316402 8.609750
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 -106.646156452245265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2644 %
Double Excitation Contribution : 7.7356 %
||T1||/||T2|| : 3.4536
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 | | 0.853488 |
| 1 2 | 2 1 | 12 | | -0.342108 |
| 1 2 | 3 1 | 13 | | -0.241294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.059125 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102207 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.100481 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057096 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087841 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.083736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8864 %
Double Excitation Contribution : 8.1136 %
||T1||/||T2|| : 3.3653
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 | | 0.882294 |
| 2 1 | 2 2 | 7 | | 0.349232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.061110 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094984 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096220 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.092463 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094201 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.060327 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.064589 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056969
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289348 7.873555
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.673211107187555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3256 %
Double Excitation Contribution : 7.6744 %
||T1||/||T2|| : 3.4685
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 | | 0.853720 |
| 1 2 | 2 1 | 12 | | -0.342360 |
| 1 2 | 3 1 | 13 | | -0.241325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.058743 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.101728 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.100164 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057134 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087283 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.083376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055406
*******************************************************************************
--------------------------
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= 0.375541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866835080 7.8010550836
2 0.3143508200 8.5539209398
3 0.3778696259 10.2823555714
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.675875436488141
@@ 2 2 -106.648208124514895
@@ 2 3 -106.584689318624399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3390 %
Double Excitation Contribution (+/-): 0.7287 % / 1.9323 %
||T1||/||T2|| : 6.0481
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 | | 0.863594 |
| 1 2 | 2 1 | 12 | | -0.372840 |
| 1 2 | 3 1 | 13 | | -0.241913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048845 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049850 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039371 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045426 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036933 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9425 %
Double Excitation Contribution (+/-): 0.9741 % / 2.0834 %
||T1||/||T2|| : 5.6309
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 | | 0.895409 |
| 2 1 | 2 2 | 7 | | 0.376989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047085 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040661 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048451 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043430 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047727 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042101 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5036 %
Double Excitation Contribution (+/-): 0.6821 % / 1.8143 %
||T1||/||T2|| : 6.2496
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 | | 0.322093 |
| 1 2 | 2 1 | 12 | | 0.863575 |
| 1 2 | 3 1 | 13 | | -0.280954 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044591 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.047489 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033948 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038249 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034124 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031600
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= 0.377870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286702 7.801565
2 0.314342 8.553670
3 0.377887 10.282831
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.584671862482267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3390 %
Double Excitation Contribution (+/-): 0.7287 % / 1.9323 %
||T1||/||T2|| : 6.0481
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 | | 0.863588 |
| 1 2 | 2 1 | 12 | | -0.372849 |
| 1 2 | 3 1 | 13 | | -0.241910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048844 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049850 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039370 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045425 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036933 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution (+/-): 0.9751 % / 2.0853 %
||T1||/||T2|| : 5.6281
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 | | 0.895387 |
| 2 1 | 2 2 | 7 | | 0.376995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047118 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040681 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048473 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043458 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047758 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042121 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5036 %
Double Excitation Contribution (+/-): 0.6821 % / 1.8143 %
||T1||/||T2|| : 6.2496
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 | | 0.322108 |
| 1 2 | 2 1 | 12 | | 0.863569 |
| 1 2 | 3 1 | 13 | | -0.280958 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044591 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.047489 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033948 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038248 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034123 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031600
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= 0.314342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286698 7.801451
2 0.314468 8.557098
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= 0.314468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286699 7.801477
2 0.314469 8.557129
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.648090212573351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3979 %
Double Excitation Contribution (+/-): 0.7083 % / 1.8938 %
||T1||/||T2|| : 6.1180
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 | | 0.863834 |
| 1 2 | 2 1 | 12 | | -0.373041 |
| 1 2 | 3 1 | 13 | | -0.241935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048240 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049451 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038649 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044758 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036474 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0188 %
Double Excitation Contribution (+/-): 0.9465 % / 2.0347 %
||T1||/||T2|| : 5.7047
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 | | 0.895706 |
| 2 1 | 2 2 | 7 | | 0.377232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046251 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040114 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047901 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042537 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046879 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041531 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034532
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286705 7.801634
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.675854151441726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4226 %
Double Excitation Contribution (+/-): 0.7000 % / 1.8773 %
||T1||/||T2|| : 6.1481
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 | | 0.863891 |
| 1 2 | 2 1 | 12 | | -0.373199 |
| 1 2 | 3 1 | 13 | | -0.241942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047981 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049276 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038350 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044464 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036282 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032108
*******************************************************************************
--------------------------
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= 0.379344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2892548505 7.8710248710
2 0.3162584807 8.6058310271
3 0.3812962153 10.3755978117
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.673304094036567
@@ 3 2 -106.646300463850679
@@ 3 3 -106.581262729239370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1107 %
Double Excitation Contribution : 7.8893 %
||T1||/||T2|| : 3.4169
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 | | 0.852755 |
| 1 3 | 2 1 | 14 | | -0.341847 |
| 1 3 | 3 1 | 15 | | -0.241157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089209 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.084611 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.060082 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103392 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.101261 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6984 %
Double Excitation Contribution : 8.3016 %
||T1||/||T2|| : 3.3235
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 | | 0.881416 |
| 3 1 | 2 2 | 7 | | 0.348908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.058222 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094168 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095297 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062364 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096632 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097291 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.061738 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.065518 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191519
Printed all double excitations greater than 0.057625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7851 %
Double Excitation Contribution : 7.2149 %
||T1||/||T2|| : 3.5861
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 | | 0.287620 |
| 1 3 | 2 1 | 14 | | 0.861457 |
| 1 3 | 3 1 | 15 | | -0.267511 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076661 |
| 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.054018 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081964 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.057311 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089745 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.101076 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053721
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= 0.381296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289253 7.870969
2 0.316251 8.605622
3 0.381296 10.375585
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.581263197770880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1055 %
Double Excitation Contribution : 7.8945 %
||T1||/||T2|| : 3.4157
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 | | 0.852740 |
| 1 3 | 2 1 | 14 | | -0.341821 |
| 1 3 | 3 1 | 15 | | -0.241151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089249 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.084634 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.060117 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103432 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.101284 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191943
Printed all double excitations greater than 0.056194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6925 %
Double Excitation Contribution : 8.3075 %
||T1||/||T2|| : 3.3222
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 | | 0.881382 |
| 3 1 | 2 2 | 7 | | 0.348904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.058262 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094217 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095330 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062404 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096678 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097320 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.061782 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.065548 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191512
Printed all double excitations greater than 0.057646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7807 %
Double Excitation Contribution : 7.2193 %
||T1||/||T2|| : 3.5849
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 | | 0.287600 |
| 1 3 | 2 1 | 14 | | 0.861446 |
| 1 3 | 3 1 | 15 | | -0.267503 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076695 |
| 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.054050 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081989 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.057334 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089779 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.101103 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192646
Printed all double excitations greater than 0.053737
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= 0.316251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289320 7.872797
2 0.316402 8.609748
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= 0.316402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289320 7.872799
2 0.316402 8.609750
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 -106.646156452245265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2644 %
Double Excitation Contribution : 7.7356 %
||T1||/||T2|| : 3.4536
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 | | 0.853488 |
| 1 3 | 2 1 | 14 | | -0.342108 |
| 1 3 | 3 1 | 15 | | -0.241294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087841 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.083736 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.059125 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102207 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.100481 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8864 %
Double Excitation Contribution : 8.1136 %
||T1||/||T2|| : 3.3653
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 | | 0.882294 |
| 3 1 | 2 2 | 7 | | 0.349232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.092463 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094201 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.061110 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094984 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096220 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.060327 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.064589 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056969
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289348 7.873555
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.673211107187555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3256 %
Double Excitation Contribution : 7.6744 %
||T1||/||T2|| : 3.4685
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 | | 0.853720 |
| 1 3 | 2 1 | 14 | | -0.342360 |
| 1 3 | 3 1 | 15 | | -0.241325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087283 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.083376 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.058743 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.101728 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.100164 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055406
*******************************************************************************
--------------------------
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= 0.375541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866835080 7.8010550836
2 0.3143508200 8.5539209398
3 0.3778696259 10.2823555714
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.675875436488141
@@ 3 2 -106.648208124514881
@@ 3 3 -106.584689318624399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3390 %
Double Excitation Contribution (+/-): 0.7287 % / 1.9323 %
||T1||/||T2|| : 6.0481
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 | | 0.863594 |
| 1 3 | 2 1 | 14 | | -0.372840 |
| 1 3 | 3 1 | 15 | | -0.241913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045426 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042910 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048845 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049850 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036933 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9425 %
Double Excitation Contribution (+/-): 0.9741 % / 2.0834 %
||T1||/||T2|| : 5.6309
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 | | 0.895409 |
| 3 1 | 2 2 | 7 | | 0.376989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047727 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048343 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047085 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040661 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048451 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043430 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5036 %
Double Excitation Contribution (+/-): 0.6821 % / 1.8143 %
||T1||/||T2|| : 6.2496
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 | | 0.322093 |
| 1 3 | 2 1 | 14 | | 0.863575 |
| 1 3 | 3 1 | 15 | | -0.280954 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038249 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041410 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044591 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.047489 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033948 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031600
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= 0.377870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286702 7.801565
2 0.314342 8.553670
3 0.377887 10.282831
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.584671862482267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3390 %
Double Excitation Contribution (+/-): 0.7287 % / 1.9323 %
||T1||/||T2|| : 6.0481
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 | | 0.863588 |
| 1 3 | 2 1 | 14 | | -0.372849 |
| 1 3 | 3 1 | 15 | | -0.241910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045425 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042910 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048844 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049850 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036933 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution (+/-): 0.9751 % / 2.0853 %
||T1||/||T2|| : 5.6281
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 | | 0.895387 |
| 3 1 | 2 2 | 7 | | 0.376995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047758 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048361 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047118 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040681 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048473 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043458 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5036 %
Double Excitation Contribution (+/-): 0.6821 % / 1.8143 %
||T1||/||T2|| : 6.2496
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 | | 0.322108 |
| 1 3 | 2 1 | 14 | | 0.863569 |
| 1 3 | 3 1 | 15 | | -0.280958 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038248 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041409 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044591 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.047489 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033948 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031600
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= 0.314342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286698 7.801451
2 0.314468 8.557098
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= 0.314468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286699 7.801477
2 0.314469 8.557129
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.648090212573351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3979 %
Double Excitation Contribution (+/-): 0.7083 % / 1.8938 %
||T1||/||T2|| : 6.1180
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 | | 0.863834 |
| 1 3 | 2 1 | 14 | | -0.373041 |
| 1 3 | 3 1 | 15 | | -0.241935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044758 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042475 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048240 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049451 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036474 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0188 %
Double Excitation Contribution (+/-): 0.9465 % / 2.0347 %
||T1||/||T2|| : 5.7047
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 | | 0.895706 |
| 3 1 | 2 2 | 7 | | 0.377232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046879 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047783 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046251 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040114 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047901 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042537 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.041531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034532
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286705 7.801634
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.675854151441726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4226 %
Double Excitation Contribution (+/-): 0.7000 % / 1.8773 %
||T1||/||T2|| : 6.1481
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 | | 0.863891 |
| 1 3 | 2 1 | 14 | | -0.373199 |
| 1 3 | 3 1 | 15 | | -0.241942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044464 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042287 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047981 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049276 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036282 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032108
*******************************************************************************
--------------------------
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= 0.468151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630076830 9.8779415343
2 0.3646808849 9.9234716738
3 0.4691896593 12.7673000878
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.599551261479164
@@ 4 2 -106.597878059588311
@@ 4 3 -106.493369285170132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4250 %
Double Excitation Contribution : 7.5750 %
||T1||/||T2|| : 3.4930
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 | | 0.627913 |
| 2 3 | 2 1 | 11 | | 0.243568 |
| 3 2 | 1 1 | 5 | | 0.627913 |
| 3 2 | 2 1 | 6 | | 0.243568 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071000 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073278 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063763 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063154 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063763 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063154 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071000 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6495 %
Double Excitation Contribution : 7.3505 %
||T1||/||T2|| : 3.5503
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 | | 0.629317 |
| 2 3 | 2 1 | 11 | | 0.242283 |
| 3 2 | 1 1 | 5 | | -0.629317 |
| 3 2 | 2 1 | 6 | | -0.242283 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070035 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072835 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063850 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063247 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063850 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063247 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070035 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7202 %
Double Excitation Contribution : 7.2798 %
||T1||/||T2|| : 3.5688
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 | | -0.249195 |
| 2 3 | 2 1 | 11 | | 0.628295 |
| 3 2 | 1 1 | 5 | | -0.249213 |
| 3 2 | 2 1 | 6 | | 0.628343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.069498 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067760 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.059275 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072517 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067755 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.059271 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072512 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.069493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053962
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= 0.469190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363008 9.877943
2 0.364681 9.923478
3 0.469190 12.767315
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 -106.493368740067964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4250 %
Double Excitation Contribution : 7.5750 %
||T1||/||T2|| : 3.4930
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 | | 0.627912 |
| 2 3 | 2 1 | 11 | | 0.243570 |
| 3 2 | 1 1 | 5 | | 0.627912 |
| 3 2 | 2 1 | 6 | | 0.243570 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071000 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073278 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063763 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063153 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063763 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063153 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071000 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6495 %
Double Excitation Contribution : 7.3505 %
||T1||/||T2|| : 3.5503
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 | | 0.629317 |
| 2 3 | 2 1 | 11 | | 0.242283 |
| 3 2 | 1 1 | 5 | | -0.629317 |
| 3 2 | 2 1 | 6 | | -0.242283 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070035 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072835 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063850 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063247 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063850 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063247 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070035 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7202 %
Double Excitation Contribution : 7.2798 %
||T1||/||T2|| : 3.5688
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 | | -0.249199 |
| 2 3 | 2 1 | 11 | | 0.628294 |
| 3 2 | 1 1 | 5 | | -0.249217 |
| 3 2 | 2 1 | 6 | | 0.628341 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.069498 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067760 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.059275 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072517 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067755 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.059271 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072512 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.069493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053962
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= 0.364681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363077 9.879820
2 0.364736 9.924967
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.597823117810179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6492 %
Double Excitation Contribution : 7.3508 %
||T1||/||T2|| : 3.5502
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 | | 0.628747 |
| 2 3 | 2 1 | 11 | | 0.243696 |
| 3 2 | 1 1 | 5 | | 0.628747 |
| 3 2 | 2 1 | 6 | | 0.243696 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069654 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072386 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062260 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062180 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062260 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062180 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069654 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8787 %
Double Excitation Contribution : 7.1213 %
||T1||/||T2|| : 3.6114
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 | | 0.630126 |
| 2 3 | 2 1 | 11 | | 0.242489 |
| 3 2 | 1 1 | 5 | | -0.630126 |
| 3 2 | 2 1 | 6 | | -0.242489 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068653 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071933 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062319 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.062254 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062319 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062254 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068653 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053372
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363076 9.879804
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.599482830934377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6492 %
Double Excitation Contribution : 7.3508 %
||T1||/||T2|| : 3.5502
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 | | 0.628747 |
| 2 3 | 2 1 | 11 | | 0.243696 |
| 3 2 | 1 1 | 5 | | 0.628747 |
| 3 2 | 2 1 | 6 | | 0.243696 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069654 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072386 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062260 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062180 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062260 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062180 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069654 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054225
*******************************************************************************
--------------------------
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= 0.463521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3596674804 9.7870499962
2 0.3641200831 9.9082114788
3 0.4651723047 12.6579823071
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.602891464144946
@@ 4 2 -106.598438861453033
@@ 4 3 -106.497386639814877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5901 %
Double Excitation Contribution (+/-): 0.5896 % / 1.8203 %
||T1||/||T2|| : 6.3636
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 | | 0.633625 |
| 2 3 | 2 1 | 11 | | 0.270516 |
| 3 2 | 1 1 | 5 | | 0.633625 |
| 3 2 | 2 1 | 6 | | 0.270517 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035076 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036555 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031143 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031143 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035076 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4578 %
Double Excitation Contribution (+/-): 0.6270 % / 1.9152 %
||T1||/||T2|| : 6.1916
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 | | -0.643851 |
| 2 3 | 2 1 | 11 | | -0.251688 |
| 3 2 | 1 1 | 5 | | 0.643851 |
| 3 2 | 2 1 | 6 | | 0.251688 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036362 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037576 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036362 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5810 %
Double Excitation Contribution (+/-): 0.6354 % / 1.7836 %
||T1||/||T2|| : 6.3513
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 | | -0.278695 |
| 2 3 | 2 1 | 11 | | 0.631393 |
| 3 2 | 1 1 | 5 | | -0.278694 |
| 3 2 | 2 1 | 6 | | 0.631389 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034173 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032702 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032703 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031107
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= 0.465172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359680 9.787379
2 0.364132 9.908543
3 0.465184 12.658289
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.497375359238262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5901 %
Double Excitation Contribution (+/-): 0.5896 % / 1.8203 %
||T1||/||T2|| : 6.3637
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 | | 0.633618 |
| 2 3 | 2 1 | 11 | | 0.270532 |
| 3 2 | 1 1 | 5 | | 0.633618 |
| 3 2 | 2 1 | 6 | | 0.270532 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035075 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036555 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031142 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031142 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035075 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4578 %
Double Excitation Contribution (+/-): 0.6270 % / 1.9152 %
||T1||/||T2|| : 6.1916
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 | | -0.643851 |
| 2 3 | 2 1 | 11 | | -0.251688 |
| 3 2 | 1 1 | 5 | | 0.643851 |
| 3 2 | 2 1 | 6 | | 0.251688 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036362 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037576 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036362 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5809 %
Double Excitation Contribution (+/-): 0.6355 % / 1.7836 %
||T1||/||T2|| : 6.3512
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 | | -0.278715 |
| 2 3 | 2 1 | 11 | | 0.631385 |
| 3 2 | 1 1 | 5 | | -0.278713 |
| 3 2 | 2 1 | 6 | | 0.631381 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034172 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032702 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032702 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031107
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= 0.364132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359671 9.787140
2 0.364163 9.909374
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.598396136391429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6718 %
Double Excitation Contribution (+/-): 0.5654 % / 1.7628 %
||T1||/||T2|| : 6.4771
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 | | 0.633933 |
| 2 3 | 2 1 | 11 | | 0.270537 |
| 3 2 | 1 1 | 5 | | 0.633933 |
| 3 2 | 2 1 | 6 | | 0.270537 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034380 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036098 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.030649 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.030649 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034380 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5430 %
Double Excitation Contribution (+/-): 0.6010 % / 1.8560 %
||T1||/||T2|| : 6.3008
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 | | -0.644208 |
| 2 3 | 2 1 | 11 | | -0.251623 |
| 3 2 | 1 1 | 5 | | 0.644208 |
| 3 2 | 2 1 | 6 | | 0.251623 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035665 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037110 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035665 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031350
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359688 9.787611
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.602870843862732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6757 %
Double Excitation Contribution (+/-): 0.5643 % / 1.7600 %
||T1||/||T2|| : 6.4826
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 | | 0.633926 |
| 2 3 | 2 1 | 11 | | 0.270582 |
| 3 2 | 1 1 | 5 | | 0.633926 |
| 3 2 | 2 1 | 6 | | 0.270582 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034350 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036075 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.030624 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.030624 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034350 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030491
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7560019060
Total MP2 energy: -106.9587233789
Total CC2 energy: -106.9621344247
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2040929 | 5.55365 | 44793.216 | 92.43 |
| ^1A1 | 2 | 0.2945108 | 8.01405 | 64637.647 | 92.77 |
| ^1A1 | 3 | 0.3364530 | 9.15535 | 73842.907 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2035920 | 5.54002 | 44683.287 | 97.06 |
| ^3A1 | 2 | 0.2915663 | 7.93392 | 63991.408 | 97.16 |
| ^3A1 | 3 | 0.3288488 | 8.94843 | 72173.970 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2625550 | 7.14448 | 57624.155 | 92.97 |
| ^1B1 | 2 | 0.2799060 | 7.61663 | 61432.263 | 92.42 |
| ^1B1 | 3 | 0.3531009 | 9.60836 | 77496.683 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2613085 | 7.11057 | 57350.594 | 97.58 |
| ^3B1 | 2 | 0.2787492 | 7.58515 | 61178.372 | 97.08 |
| ^3B1 | 3 | 0.3500453 | 9.52522 | 76826.054 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2625550 | 7.14448 | 57624.155 | 92.97 |
| ^1B2 | 2 | 0.2799060 | 7.61663 | 61432.263 | 92.42 |
| ^1B2 | 3 | 0.3531009 | 9.60836 | 77496.683 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2613085 | 7.11057 | 57350.594 | 97.58 |
| ^3B2 | 2 | 0.2787492 | 7.58515 | 61178.372 | 97.08 |
| ^3B2 | 3 | 0.3500453 | 9.52522 | 76826.054 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3364538 | 9.15537 | 73843.075 | 93.08 |
| ^1A2 | 2 | 0.3379057 | 9.19488 | 74161.723 | 93.33 |
| ^1A2 | 3 | 0.4462226 | 12.14234 | 97934.548 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3341272 | 9.09206 | 73332.442 | 97.65 |
| ^3A2 | 2 | 0.3374093 | 9.18138 | 74052.791 | 97.52 |
| ^3A2 | 3 | 0.4421311 | 12.03100 | 97036.569 | 97.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7580415119
2 ^1A1 -106.6676236317
3 ^1A1 -106.6256813790
1 ^3A1 -106.7585423862
2 ^3A1 -106.6705681129
3 ^3A1 -106.6332856199
1 ^1B1 -106.6995794524
2 ^1B1 -106.6822284384
3 ^1B1 -106.6090335541
1 ^3B1 -106.7008258882
2 ^3B1 -106.6833852511
3 ^3B1 -106.6120891625
1 ^1B2 -106.6995794524
2 ^1B2 -106.6822284384
3 ^1B2 -106.6090335541
1 ^3B2 -106.7008258882
2 ^3B2 -106.6833852511
3 ^3B2 -106.6120891625
1 ^1A2 -106.6256806169
2 ^1A2 -106.6242287466
3 ^1A2 -106.5159117850
1 ^3A2 -106.6280072290
2 ^3A2 -106.6247250812
3 ^3A2 -106.5200032789
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9621344247
Total CCSD energy: -106.9592688909
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2427007 | 6.60422 | 53266.642 | 95.42 |
| ^1A1 | 2 | 0.3337981 | 9.08311 | 73260.212 | 95.61 |
| ^1A1 | 3 | 0.3618418 | 9.84622 | 79415.101 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2399195 | 6.52854 | 52656.233 | 98.36 |
| ^3A1 | 2 | 0.3277609 | 8.91883 | 71935.195 | 98.44 |
| ^3A1 | 3 | 0.3501486 | 9.52803 | 76848.731 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2889642 | 7.86312 | 63420.319 | 95.34 |
| ^1B1 | 2 | 0.3173802 | 8.63635 | 69656.891 | 95.47 |
| ^1B1 | 3 | 0.3793435 | 10.32246 | 83256.279 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2851861 | 7.76031 | 62591.119 | 98.54 |
| ^3B1 | 2 | 0.3148475 | 8.56744 | 69101.045 | 98.45 |
| ^3B1 | 3 | 0.3755408 | 10.21898 | 82421.669 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2889642 | 7.86312 | 63420.319 | 95.34 |
| ^1B2 | 2 | 0.3173802 | 8.63635 | 69656.891 | 95.47 |
| ^1B2 | 3 | 0.3793435 | 10.32246 | 83256.279 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2851861 | 7.76031 | 62591.119 | 98.54 |
| ^3B2 | 2 | 0.3148475 | 8.56744 | 69101.045 | 98.45 |
| ^3B2 | 3 | 0.3755408 | 10.21898 | 82421.669 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3618421 | 9.84622 | 79415.155 | 95.39 |
| ^1A2 | 2 | 0.3633662 | 9.88770 | 79749.665 | 95.64 |
| ^1A2 | 3 | 0.4681515 | 12.73905 | 102747.369 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3576697 | 9.73269 | 78499.424 | 98.64 |
| ^3A2 | 2 | 0.3626766 | 9.86893 | 79598.313 | 98.56 |
| ^3A2 | 3 | 0.4635211 | 12.61305 | 101731.131 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7165682118
2 ^1A1 -106.6254707996
3 ^1A1 -106.5974270628
1 ^3A1 -106.7193494370
2 ^3A1 -106.6315080237
3 ^3A1 -106.6091203056
1 ^1B1 -106.6703046522
2 ^1B1 -106.6418887385
3 ^1B1 -106.5799253695
1 ^3B1 -106.6740827666
2 ^3B1 -106.6444213617
3 ^3B1 -106.5837281297
1 ^1B2 -106.6703046522
2 ^1B2 -106.6418887385
3 ^1B2 -106.5799253695
1 ^3B2 -106.6740827666
2 ^3B2 -106.6444213617
3 ^3B2 -106.5837281297
1 ^1A2 -106.5974268176
2 ^1A2 -106.5959026767
3 ^1A2 -106.4911174260
1 ^3A2 -106.6015991962
2 ^3A2 -106.5965922894
3 ^3A2 -106.4957477495
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9592688909
Total CC3 energy: -106.9625589445
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2403849 | 6.54121 | 52758.394 | 91.60 |
| ^1A1 | 2 | 0.3329490 | 9.06000 | 73073.868 | 92.05 |
| ^1A1 | 3 | 0.3630791 | 9.87989 | 79686.652 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2385476 | 6.49121 | 52355.152 | 96.73 |
| ^3A1 | 2 | 0.3283437 | 8.93469 | 72063.115 | 96.95 |
| ^3A1 | 3 | 0.3529864 | 9.60525 | 77471.550 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2893478 | 7.87356 | 63504.509 | 92.33 |
| ^1B1 | 2 | 0.3164025 | 8.60975 | 69442.320 | 91.89 |
| ^1B1 | 3 | 0.3812957 | 10.37559 | 83684.743 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2867048 | 7.80163 | 62924.428 | 97.42 |
| ^3B1 | 2 | 0.3144687 | 8.55713 | 69017.908 | 97.02 |
| ^3B1 | 3 | 0.3778871 | 10.28283 | 82936.627 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2893478 | 7.87356 | 63504.509 | 92.33 |
| ^1B2 | 2 | 0.3164025 | 8.60975 | 69442.320 | 91.89 |
| ^1B2 | 3 | 0.3812957 | 10.37559 | 83684.743 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2867048 | 7.80163 | 62924.428 | 97.42 |
| ^3B2 | 2 | 0.3144687 | 8.55713 | 69017.908 | 97.02 |
| ^3B2 | 3 | 0.3778871 | 10.28283 | 82936.627 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3630761 | 9.87980 | 79685.995 | 92.65 |
| ^1A2 | 2 | 0.3647358 | 9.92497 | 80050.260 | 92.88 |
| ^1A2 | 3 | 0.4691902 | 12.76731 | 102975.346 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3596881 | 9.78761 | 78942.413 | 97.68 |
| ^3A2 | 2 | 0.3641628 | 9.90937 | 79924.497 | 97.54 |
| ^3A2 | 3 | 0.4651836 | 12.65829 | 102095.995 | 97.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7221740099
2 ^1A1 -106.6296099012
3 ^1A1 -106.5994798390
1 ^3A1 -106.7240113158
2 ^3A1 -106.6342152284
3 ^3A1 -106.6095725887
1 ^1B1 -106.6732111072
2 ^1B1 -106.6461564522
3 ^1B1 -106.5812631978
1 ^3B1 -106.6758541514
2 ^3B1 -106.6480902126
3 ^3B1 -106.5846718625
1 ^1B2 -106.6732111072
2 ^1B2 -106.6461564522
3 ^1B2 -106.5812631978
1 ^3B2 -106.6758541514
2 ^3B2 -106.6480902126
3 ^3B2 -106.5846718625
1 ^1A2 -106.5994828309
2 ^1A2 -106.5978231178
3 ^1A2 -106.4933687401
1 ^3A2 -106.6028708439
2 ^3A2 -106.5983961364
3 ^3A2 -106.4973753592
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 574.360 96.314
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 35 seconds
Total wall time used in DALTON: 1 minute 36 seconds
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare066.cluster
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