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BSE-PES/Data/diatomics/BF/DZ/bf_bf-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:33:29 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.02727119 Isotope 1
5 : 0.00000000 0.00000000 -1.77272881 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7727288069
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.302504 0.000000 1.000000 0.000000
IC 15.302504 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33025.90 MHz ( 1.101626 cm-1)
@ Nuclear repulsion energy : 16.071428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.38179670 0.97043036 3.23700726
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383811 -7.698520 -1.682706 -0.799835 -0.414014
-0.206214
Huckel EWMO eigenvalues for symmetry : 2
-0.754423 -0.285477
Huckel EWMO eigenvalues for symmetry : 3
-0.754423 -0.285477
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:33:29 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.975530810 1.24D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995021
@ MULPOP B 0.47; F -0.47;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.068227844 4.30D-01 -9.27D-02 5 1 1 0
Virial theorem: -V/T = 2.007993
@ MULPOP B 0.28; F -0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.078906617 1.66D-01 -1.07D-02 5 1 1 0
Virial theorem: -V/T = 2.001417
@ MULPOP B 0.34; F -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.081084087 4.71D-02 -2.18D-03 5 1 1 0
Virial theorem: -V/T = 2.003358
@ MULPOP B 0.33; F -0.33;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.081458882 1.58D-02 -3.75D-04 5 1 1 0
Virial theorem: -V/T = 2.003121
@ MULPOP B 0.33; F -0.33;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.081511974 2.50D-03 -5.31D-05 5 1 1 0
Virial theorem: -V/T = 2.003114
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 7 -124.081512990 2.59D-04 -1.02D-06 5 1 1 0
Virial theorem: -V/T = 2.003127
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 8 -124.081513002 3.60D-05 -1.20D-08 5 1 1 0
Virial theorem: -V/T = 2.003125
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 9 -124.081513002 4.83D-06 -1.16D-10 5 1 1 0
Virial theorem: -V/T = 2.003125
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 10 -124.081513002 3.90D-07 -1.19D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.081513002139 3.90D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.32583427 -7.76392455 -1.59589570 -0.75794786 -0.43074617
0.22114818 0.42934274 0.56259543 0.87156326 1.09022550
1.62088206 1.67903974 2.29271799 3.97191901 4.28478819
8.10506619
2 B1 -0.66278766 0.07022958 0.45901321 0.95692374 1.56763944
4.07691923
3 B2 -0.66278766 0.07022958 0.45901321 0.95692374 1.56763944
4.07691923
4 A2 0.87156326 3.97191901
E(LUMO) : 0.07022958 au (symmetry 3)
- E(HOMO) : -0.43074617 au (symmetry 1)
------------------------------------------
gap : 0.50097575 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: -124.081513002139
@ Nuclear repulsion: 16.071428571429
@ Electronic energy: -140.152941573568
@ Final gradient norm: 0.000000390079
Date and time (Linux) : Wed Oct 9 15:33:29 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 1.0002 -0.0107 -0.0065 -0.0031 -0.0572 0.6008
2 B :s 0.0004 0.0028 0.1275 -0.5359 -0.8245 0.0269 2.6298
3 B :s 0.0002 0.0015 -0.0501 0.2257 -0.0980 0.5824 -3.5316
4 B :pz 0.0007 0.0060 0.1103 -0.2636 0.4774 0.3298 -0.5446
5 B :pz 0.0001 -0.0032 -0.0452 0.1503 -0.0980 0.9295 0.5653
6 B :dxx -0.0001 -0.0012 -0.0073 0.0067 -0.0066 0.0005 0.1769
7 B :dyy -0.0001 -0.0012 -0.0073 0.0067 -0.0066 0.0005 0.1769
8 B :dzz 0.0002 0.0003 0.0141 -0.0273 0.0276 -0.0100 0.1956
9 F :s 1.0005 0.0003 -0.0051 0.0033 -0.0005 0.0311 0.0024
10 F :s 0.0034 0.0015 0.9438 0.2125 0.0654 -0.2029 0.0536
11 F :s -0.0020 -0.0037 -0.0091 0.0678 0.0230 -0.6509 0.0692
12 F :pz -0.0010 -0.0011 -0.0691 0.8089 -0.3113 0.2284 0.0722
13 F :pz 0.0012 0.0026 0.0092 -0.0184 -0.0136 0.1373 0.0280
14 F :dxx -0.0005 0.0002 -0.0017 0.0023 -0.0014 0.0148 -0.0012
15 F :dyy -0.0005 0.0002 -0.0017 0.0023 -0.0014 0.0148 -0.0012
16 F :dzz -0.0006 0.0001 0.0043 -0.0123 0.0023 0.0121 -0.0006
Orbital 8 9 10 11 12 13 14
1 B :s -0.2497 0.0000 -0.1768 0.1402 0.1787 0.1186 0.0000
2 B :s -1.2893 -0.0000 -1.0470 -0.7262 2.1633 0.4225 0.0000
3 B :s 1.3602 -0.0000 0.2140 -0.9146 -0.0905 0.2620 -0.0000
4 B :pz -1.5842 -0.0000 -1.1147 0.6528 -0.2410 1.1285 -0.0000
5 B :pz 1.5980 0.0000 0.3282 -0.5165 -0.1231 0.0528 0.0000
6 B :dxx -0.1065 -0.4996 0.3850 0.5732 -0.4681 -0.0605 -0.0286
7 B :dyy -0.1065 0.4996 0.3850 0.5732 -0.4681 -0.0605 0.0286
8 B :dzz 0.1345 0.0000 -0.6864 0.4379 -0.9598 0.4482 -0.0000
9 F :s 0.0434 -0.0000 0.0250 -0.0882 -0.0543 0.7278 0.0000
10 F :s 0.2151 -0.0000 0.4078 -0.4159 -0.1482 2.8856 0.0000
11 F :s -0.4661 0.0000 0.6239 0.4416 0.7813 -4.7932 -0.0000
12 F :pz -0.5114 0.0000 0.1188 -1.0053 -0.8399 -0.2730 0.0000
13 F :pz 0.0524 -0.0000 -1.0833 1.5872 0.6027 1.1484 -0.0000
14 F :dxx 0.0200 -0.0082 0.0132 -0.0278 -0.0224 0.1126 0.5003
15 F :dyy 0.0200 0.0082 0.0132 -0.0278 -0.0224 0.1126 -0.5003
16 F :dzz -0.0077 0.0000 -0.0032 -0.0145 0.0123 0.2222 -0.0000
Orbital 15
1 B :s -0.1534
2 B :s -0.6836
3 B :s 0.4327
4 B :pz -0.8416
5 B :pz 0.3234
6 B :dxx 0.0426
7 B :dyy 0.0426
8 B :dzz -0.2812
9 F :s -0.2059
10 F :s -0.8324
11 F :s 1.3981
12 F :pz 0.1314
13 F :pz -0.6512
14 F :dxx -0.2959
15 F :dyy -0.2959
16 F :dzz 0.5953
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1530 -0.6876 1.6729 -0.0479 -0.1134 0.1279
2 B :px 0.0144 -0.3801 -1.7918 0.1333 -0.2176 -0.0236
3 B :dxz -0.0418 0.0011 0.0262 1.0413 -0.4092 0.2360
4 F :px -0.9295 0.2657 -0.0386 -0.3778 -1.3166 0.0869
5 F :px -0.0266 0.0942 0.0609 0.0032 1.8620 -0.2070
6 F :dxz 0.0129 0.0057 -0.0122 -0.0288 0.0392 1.0143
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1530 -0.6876 1.6729 -0.0479 -0.1134 0.1279
2 B :py 0.0144 -0.3801 -1.7918 0.1333 -0.2176 -0.0236
3 B :dyz -0.0418 0.0011 0.0262 1.0413 -0.4092 0.2360
4 F :py -0.9295 0.2657 -0.0386 -0.3778 -1.3166 0.0869
5 F :py -0.0266 0.0942 0.0609 0.0032 1.8620 -0.2070
6 F :dyz 0.0129 0.0057 -0.0122 -0.0288 0.0392 1.0143
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9992 -0.0572
2 F :dxy -0.0165 1.0007
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:33:29 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3460570764952138
Iter. 1: Coupled cluster CC2 energy : -124.3455146334018337
Iter. 2: Coupled cluster CC2 energy : -124.3510200912161281
Iter. 3: Coupled cluster CC2 energy : -124.3539272010138745
Iter. 4: Coupled cluster CC2 energy : -124.3541567829249885
Iter. 5: Coupled cluster CC2 energy : -124.3541451658725947
Iter. 6: Coupled cluster CC2 energy : -124.3541525499827145
Iter. 7: Coupled cluster CC2 energy : -124.3541577170900041
Iter. 8: Coupled cluster CC2 energy : -124.3541559764947237
Iter. 9: Coupled cluster CC2 energy : -124.3541558451136808
Iter. 10: Coupled cluster CC2 energy : -124.3541560224858671
Iter. 11: Coupled cluster CC2 energy : -124.3541560137895203
CC2 energy converged to within 0.10D-07 is -124.354156013790
Final 2-norm of the CC vector function: 9.72471881D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0815130021
Total MP2 energy: -124.3460570765
Total CC2 energy: -124.3541560138
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3271004397 8.9008557397
2 0.3403910940 9.2625128407
3 0.4097929960 11.1510346604
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.027055574097631
@@ 1 2 -124.013764919780940
@@ 1 3 -123.944363017800939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5549 %
Double Excitation Contribution : 6.4451 %
||T1||/||T2|| : 3.8099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.672637 |
| 3 3 | 1 1 | 61 | | 0.672637 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | 0.056518 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | -0.056518 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.100282 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.100282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193448
Printed all double excitations greater than 0.050774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9358 %
Double Excitation Contribution : 8.0642 %
||T1||/||T2|| : 3.3765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.381738 |
| 2 2 | 1 1 | 56 | | 0.602992 |
| 3 3 | 1 1 | 61 | | 0.602992 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092319 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.154285 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.092319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191766
Printed all double excitations greater than 0.056795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4933 %
Double Excitation Contribution : 4.5067 %
||T1||/||T2|| : 4.6031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.853374 |
| 2 2 | 1 1 | 56 | | 0.317659 |
| 3 3 | 1 1 | 61 | | 0.317659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.063867 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.046541 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.046541 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052400 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.087575 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042458
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3085708185 8.3966390970
2 0.3185221752 8.6674292879
3 0.3204456921 8.7197708471
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.045585195332535
@@ 1 2 -124.035633838621592
@@ 1 3 -124.033710321655619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 1.1396 % / 0.9557 %
||T1||/||T2|| : 6.8357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.319782 |
| 2 2 | 1 1 | 56 | | 0.645342 |
| 3 3 | 1 1 | 61 | | 0.645342 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.070512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0861 %
Double Excitation Contribution (+/-): 0.3521 % / 0.5618 %
||T1||/||T2|| : 10.4125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.858375 |
| 1 1 | 3 5 | 47 | | -0.264455 |
| 2 2 | 1 1 | 56 | | 0.289712 |
| 3 3 | 1 1 | 61 | | 0.289712 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.019873 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.019873 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.032014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4787 %
Double Excitation Contribution (+/-): 0.7003 % / 1.8210 %
||T1||/||T2|| : 6.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685929 |
| 3 3 | 1 1 | 61 | | -0.685929 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.084458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031757
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2276829627 6.1955685752
2 0.4524242116 12.3110890474
3 0.4910302472 13.3616127161
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.126473051122673
@@ 2 2 -123.901731802203614
@@ 2 3 -123.863125766559989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9317 %
Double Excitation Contribution : 3.0683 %
||T1||/||T2|| : 5.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.038893 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054699 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.046926 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050668 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.037294 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045938 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043026 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0308 %
Double Excitation Contribution : 6.9692 %
||T1||/||T2|| : 3.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.200351 |
| 2 1 | 1 4 | 16 | | 0.910658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.069905 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.096929 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090349 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.077392 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.057379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7590 %
Double Excitation Contribution : 6.2410 %
||T1||/||T2|| : 3.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.930234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.121929 |
| 2 1 1 1 | 2 1 3 5 | 12 45 | 1684 | 0.053892 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.099842 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.062922 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.061658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193658
Printed all double excitations greater than 0.049964
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1147040999 3.1212573333
2 0.4124865731 11.2243306215
3 0.4665734335 12.6961089606
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.239451913873708
@@ 2 2 -123.941669440711237
@@ 2 3 -123.887582580309669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6710 %
Double Excitation Contribution (+/-): 0.0766 % / 0.2524 %
||T1||/||T2|| : 17.4056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963748 |
| 2 1 | 2 5 | 22 | | -0.250373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.013528 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6925 %
Double Excitation Contribution (+/-): 0.6809 % / 1.6267 %
||T1||/||T2|| : 6.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.950788 |
| 2 1 | 2 4 | 17 | | -0.207870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033525 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049942 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046209 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0619 %
Double Excitation Contribution (+/-): 0.5337 % / 1.4043 %
||T1||/||T2|| : 7.1132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.957607 |
| 1 2 | 3 1 | 28 | | -0.199699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.055748 |
| 2 1 1 1 | 2 1 3 5 | 12 45 | (-) 1684 | -0.027958 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.042920 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.049810 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.031645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027843
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2276829627 6.1955685752
2 0.4524242116 12.3110890474
3 0.4910302472 13.3616127161
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.126473051122673
@@ 3 2 -123.901731802203628
@@ 3 3 -123.863125766560003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9317 %
Double Excitation Contribution : 3.0683 %
||T1||/||T2|| : 5.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.038893 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.046926 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054699 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050668 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.037294 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045938 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043026 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0308 %
Double Excitation Contribution : 6.9692 %
||T1||/||T2|| : 3.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.200351 |
| 3 1 | 1 4 | 16 | | 0.910658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.069905 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090349 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.096929 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.057379 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.077392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7590 %
Double Excitation Contribution : 6.2410 %
||T1||/||T2|| : 3.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.930234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.062922 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.061658 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.099842 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.121929 |
| 1 1 3 1 | 6 4 1 5 | 33 48 | 1819 | 0.053892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193658
Printed all double excitations greater than 0.049964
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1147040999 3.1212573333
2 0.4124865731 11.2243306215
3 0.4665734335 12.6961089606
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.239451913873722
@@ 3 2 -123.941669440711237
@@ 3 3 -123.887582580309669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6710 %
Double Excitation Contribution (+/-): 0.0766 % / 0.2524 %
||T1||/||T2|| : 17.4056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963748 |
| 3 1 | 2 5 | 22 | | -0.250373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.013528 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.014989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6925 %
Double Excitation Contribution (+/-): 0.6809 % / 1.6267 %
||T1||/||T2|| : 6.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.950788 |
| 3 1 | 2 4 | 17 | | -0.207870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033525 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049775 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049942 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0619 %
Double Excitation Contribution (+/-): 0.5337 % / 1.4043 %
||T1||/||T2|| : 7.1132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.957607 |
| 1 3 | 3 1 | 30 | | -0.199699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.031645 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.049810 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.055748 |
| 1 1 3 1 | 6 4 1 5 | 33 48 | (-) 1819 | -0.027958 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.042920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027843
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3271003560 8.9008534623
2 0.3282469109 8.9320528084
3 0.7138395460 19.4245621498
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.027055657792275
@@ 4 2 -124.025909102884214
@@ 4 3 -123.640316467813236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6247 %
Double Excitation Contribution : 8.3753 %
||T1||/||T2|| : 3.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.665662 |
| 3 2 | 1 1 | 11 | | 0.665662 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.103219 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.095262 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.095262 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.103219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191442
Printed all double excitations greater than 0.057880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3383 %
Double Excitation Contribution : 7.6617 %
||T1||/||T2|| : 3.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.668141 |
| 3 2 | 1 1 | 11 | | 0.668141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.056103 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.091338 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.091338 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.056103 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.091338 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.091338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192186
Printed all double excitations greater than 0.055360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9444 %
Double Excitation Contribution : 9.0556 %
||T1||/||T2|| : 3.1691
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 | 17 | | 0.662681 |
| 3 2 | 2 1 | 12 | | 0.662681 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.062411 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.102407 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.094760 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.062411 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.094760 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.102407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190730
Printed all double excitations greater than 0.060185
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3204426157 8.7196871333
2 0.3270426667 8.8992836561
3 0.7153235921 19.4649450997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.033713398079627
@@ 4 2 -124.027113347107061
@@ 4 3 -123.638832421665711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4787 %
Double Excitation Contribution (+/-): 0.7003 % / 1.8211 %
||T1||/||T2|| : 6.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.685924 |
| 3 2 | 1 1 | 11 | | 0.685924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044281 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040179 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040179 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2296 %
Double Excitation Contribution (+/-): 0.7222 % / 2.0482 %
||T1||/||T2|| : 5.9242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.685711 |
| 3 2 | 1 1 | 11 | | 0.685711 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050917 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042698 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.042698 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.050917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7088 %
Double Excitation Contribution (+/-): 0.9958 % / 2.2955 %
||T1||/||T2|| : 5.4207
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 | 17 | | 0.683674 |
| 3 2 | 2 1 | 12 | | 0.683674 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.038872 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.051624 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.047677 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.038872 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.047677 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.051624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036284
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3541560137895203
Iter. 1: Coupled cluster CCSD energy : -124.3508362115709502
Iter. 2: Coupled cluster CCSD energy : -124.3590630160746997
Iter. 3: Coupled cluster CCSD energy : -124.3624390710490815
Iter. 4: Coupled cluster CCSD energy : -124.3620661436692387
Iter. 5: Coupled cluster CCSD energy : -124.3620643635722587
Iter. 6: Coupled cluster CCSD energy : -124.3619887705040270
Iter. 7: Coupled cluster CCSD energy : -124.3619756912471956
Iter. 8: Coupled cluster CCSD energy : -124.3619737549887532
Iter. 9: Coupled cluster CCSD energy : -124.3619746155922741
Iter. 10: Coupled cluster CCSD energy : -124.3619741960171865
Iter. 11: Coupled cluster CCSD energy : -124.3619743628997156
Iter. 12: Coupled cluster CCSD energy : -124.3619743200088266
Iter. 13: Coupled cluster CCSD energy : -124.3619743037846916
Iter. 14: Coupled cluster CCSD energy : -124.3619742921444526
Iter. 15: Coupled cluster CCSD energy : -124.3619742904244276
CCSD energy converged to within 0.10D-07 is -124.361974290424
Final 2-norm of the CC vector function: 2.68481727D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3541560138
Total CCSD energy: -124.3619742904
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393717082 9.2347739422
2 0.3697070147 10.0602396208
3 0.4223490822 11.4927031470
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.022602582209487
@@ 1 2 -123.992267275774253
@@ 1 3 -123.939625208203822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2515 %
Double Excitation Contribution : 8.7485 %
||T1||/||T2|| : 3.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.663633 |
| 3 3 | 1 1 | 61 | | 0.663633 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061859 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.061859 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.073137 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073137 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.097164 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.097164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0678 %
Double Excitation Contribution : 5.9322 %
||T1||/||T2|| : 3.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.628352 |
| 2 2 | 1 1 | 56 | | 0.498883 |
| 3 3 | 1 1 | 61 | | 0.498883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.053044 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.061489 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.061489 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052787 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.078194 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193977
Printed all double excitations greater than 0.048712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3686 %
Double Excitation Contribution : 13.6314 %
||T1||/||T2|| : 2.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.616985 |
| 2 2 | 1 1 | 56 | | 0.467059 |
| 3 3 | 1 1 | 61 | | 0.467059 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.074076 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.176393 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.104271 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.176393 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.104271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.185869
Printed all double excitations greater than 0.073842
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3207580427 8.7282703388
2 0.3249897309 8.8434204328
3 0.3339927694 9.0884055718
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.041216247708476
@@ 1 2 -124.036984559487209
@@ 1 3 -124.027981521014198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9843 %
Double Excitation Contribution (+/-): 0.9189 % / 1.0968 %
||T1||/||T2|| : 6.9722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.239244 |
| 2 2 | 1 1 | 56 | | 0.663159 |
| 3 3 | 1 1 | 61 | | 0.663159 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.037376 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.037376 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7020 %
Double Excitation Contribution (+/-): 0.2394 % / 1.0586 %
||T1||/||T2|| : 8.7203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.854118 |
| 1 1 | 3 5 | 47 | | -0.266707 |
| 2 2 | 1 1 | 56 | | 0.289358 |
| 3 3 | 1 1 | 61 | | 0.289358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024759 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.031616 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.031616 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022806 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7057 %
Double Excitation Contribution (+/-): 0.6242 % / 1.6701 %
||T1||/||T2|| : 6.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686251 |
| 3 3 | 1 1 | 61 | | -0.686251 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.034696 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.033023 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034696 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.033023 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.058303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030294
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290910183 6.2338837168
2 0.4573178944 12.4442529297
3 0.4933374270 13.4243942712
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.132883272168456
@@ 2 2 -123.904656396058527
@@ 2 3 -123.868636863426573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6195 %
Double Excitation Contribution : 5.3805 %
||T1||/||T2|| : 4.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.940494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.105413 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.072679 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064888 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056325 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194545
Printed all double excitations greater than 0.046392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4251 %
Double Excitation Contribution : 11.5749 %
||T1||/||T2|| : 2.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.255622 |
| 2 1 | 1 4 | 16 | | 0.877177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.126689 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.074420 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083040 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.071486 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.153378 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.188069
Printed all double excitations greater than 0.068044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0656 %
Double Excitation Contribution : 7.9344 %
||T1||/||T2|| : 3.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.900524 |
| 1 2 | 3 1 | 28 | | -0.201334 |
| 2 1 | 1 4 | 16 | | -0.216666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.094664 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.069616 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.105545 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.070569 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.078917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191902
Printed all double excitations greater than 0.056336
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1234039152 3.3579913507
2 0.4193578838 11.4113084973
3 0.4668070309 12.7024654694
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.238570375179876
@@ 2 2 -123.942616406635750
@@ 2 3 -123.895167259536962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4617 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4649 %
||T1||/||T2|| : 13.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962654 |
| 2 1 | 2 5 | 22 | | -0.251018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.024015 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021009 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3248 %
Double Excitation Contribution (+/-): 0.5292 % / 2.1460 %
||T1||/||T2|| : 6.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.945230 |
| 2 1 | 2 4 | 17 | | -0.210592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.034240 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.037504 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040178 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.049217 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.040835 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.040503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7335 %
Double Excitation Contribution (+/-): 0.3304 % / 1.9360 %
||T1||/||T2|| : 6.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.945554 |
| 1 2 | 3 1 | 28 | | -0.230761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.034818 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046021 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037704 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032579 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.043362 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.034007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030110
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290910183 6.2338837168
2 0.4573178944 12.4442529297
3 0.4933374270 13.4243942712
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.132883272168456
@@ 3 2 -123.904656396058527
@@ 3 3 -123.868636863426573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6195 %
Double Excitation Contribution : 5.3805 %
||T1||/||T2|| : 4.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.940494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.105413 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.072679 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064888 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.056325 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194545
Printed all double excitations greater than 0.046392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4251 %
Double Excitation Contribution : 11.5749 %
||T1||/||T2|| : 2.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.255622 |
| 3 1 | 1 4 | 16 | | 0.877177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.126689 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.074420 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080980 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083040 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.071486 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.153378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.188069
Printed all double excitations greater than 0.068044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0656 %
Double Excitation Contribution : 7.9344 %
||T1||/||T2|| : 3.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.900524 |
| 1 3 | 3 1 | 30 | | -0.201334 |
| 3 1 | 1 4 | 16 | | -0.216666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.105545 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.070569 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.069616 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.094664 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.078917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191902
Printed all double excitations greater than 0.056336
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1234039152 3.3579913507
2 0.4193578838 11.4113084973
3 0.4668070309 12.7024654694
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.238570375179876
@@ 3 2 -123.942616406635750
@@ 3 3 -123.895167259536962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4617 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4649 %
||T1||/||T2|| : 13.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962654 |
| 3 1 | 2 5 | 22 | | -0.251018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.024015 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021009 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3248 %
Double Excitation Contribution (+/-): 0.5292 % / 2.1460 %
||T1||/||T2|| : 6.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.945230 |
| 3 1 | 2 4 | 17 | | -0.210592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.034240 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.037504 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040178 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040503 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.049217 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.040835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7335 %
Double Excitation Contribution (+/-): 0.3304 % / 1.9360 %
||T1||/||T2|| : 6.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.945554 |
| 1 3 | 3 1 | 30 | | -0.230761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.034818 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.043362 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.034007 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037704 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032579 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030110
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393698931 9.2347245511
2 0.3441622047 9.3651299818
3 0.4355532071 11.8520056619
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.022604397300540
@@ 4 2 -124.017812085753732
@@ 4 3 -123.926421083338141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5937 %
Double Excitation Contribution : 11.4063 %
||T1||/||T2|| : 2.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.653898 |
| 3 2 | 1 1 | 11 | | 0.653898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.191490 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075829 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068299 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068299 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.188248
Printed all double excitations greater than 0.067546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2415 %
Double Excitation Contribution : 6.7585 %
||T1||/||T2|| : 3.7143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.671205 |
| 3 2 | 1 1 | 11 | | 0.671205 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.066222 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.063021 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.066222 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.066222 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.063021 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.066222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9486 %
Double Excitation Contribution : 92.0514 %
||T1||/||T2|| : 0.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.147751 |
| 3 2 | 1 1 | 11 | | 0.147751 |
| 4 1 | 1 5 | 9 | | 0.185339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896788 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.219191 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.219191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.056386
Printed all double excitations greater than 0.191887
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3339934323 9.0884236108
2 0.3367432535 9.1632500503
3 0.4081776360 11.1070784793
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.027980858090913
@@ 4 2 -124.025231036953684
@@ 4 3 -123.953796654416152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7058 %
Double Excitation Contribution (+/-): 0.6241 % / 1.6701 %
||T1||/||T2|| : 6.5260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686253 |
| 3 2 | 1 1 | 11 | | 0.686253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032055 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.034693 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.033027 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.034693 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.033027 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5636 %
Double Excitation Contribution (+/-): 0.6736 % / 3.7628 %
||T1||/||T2|| : 4.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.679481 |
| 3 2 | 1 1 | 11 | | 0.679481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.128200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.2906 %
Double Excitation Contribution (+/-): 1.8599 % / 71.8495 %
||T1||/||T2|| : 0.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.356570 |
| 3 2 | 1 1 | 11 | | 0.356570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.785411 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.204473 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.204473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.102549
Printed all double excitations greater than 0.171708
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3619742904244276
Iter. 1: Coupled cluster CC3 energy : -124.3708308521762120
Iter. 2: Coupled cluster CC3 energy : -124.3701230934292141
Iter. 3: Coupled cluster CC3 energy : -124.3708599219166473
Iter. 4: Coupled cluster CC3 energy : -124.3710484028524519
Iter. 5: Coupled cluster CC3 energy : -124.3710565148932403
Iter. 6: Coupled cluster CC3 energy : -124.3710466136581800
Iter. 7: Coupled cluster CC3 energy : -124.3710472127692128
Iter. 8: Coupled cluster CC3 energy : -124.3710469396517482
Iter. 9: Coupled cluster CC3 energy : -124.3710469537813879
Iter. 10: Coupled cluster CC3 energy : -124.3710469389093163
Iter. 11: Coupled cluster CC3 energy : -124.3710469107468413
Iter. 12: Coupled cluster CC3 energy : -124.3710469061848585
CC3 energy converged to within 0.10D-07 is -124.371046906185
Final 2-norm of the CC vector function: 1.19450370D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3619742904
Total CC3 energy: -124.3710469062
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.422349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3313886347 9.0175434629
2 0.3544613718 9.6453845764
3 0.4015042001 10.9254850497
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.039658271437389
@@ 1 2 -124.016585534357660
@@ 1 3 -123.969542706125608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1537 %
Double Excitation Contribution : 13.8463 %
||T1||/||T2|| : 2.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.643120 |
| 3 3 | 1 1 | 61 | | 0.643120 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.087820 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.087820 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.112111 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.112111 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.125376 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.125376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.185638
Printed all double excitations greater than 0.074421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1431 %
Double Excitation Contribution : 10.8569 %
||T1||/||T2|| : 2.8654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.613505 |
| 2 2 | 1 1 | 56 | | 0.482980 |
| 3 3 | 1 1 | 61 | | 0.482980 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.089841 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.089841 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.089889 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.155992 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.089889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.188831
Printed all double excitations greater than 0.065899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2359 %
Double Excitation Contribution : 84.7641 %
||T1||/||T2|| : 0.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.206769 |
| 2 2 | 1 1 | 56 | | -0.229166 |
| 3 3 | 1 1 | 61 | | 0.229166 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.571762 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.267451 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.571762 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.267451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.078066
Printed all double excitations greater than 0.184135
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= 0.401504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331532 9.021433
2 0.354719 9.652391
3 0.401819 10.934052
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= 0.401819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331531 9.021424
2 0.354717 9.652333
3 0.401814 10.933926
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.969232517618181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2265 %
Double Excitation Contribution : 13.7735 %
||T1||/||T2|| : 2.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.643410 |
| 3 3 | 1 1 | 61 | | 0.643410 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.087536 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.087536 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.111568 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111568 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.124977 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.124977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.185716
Printed all double excitations greater than 0.074225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2308 %
Double Excitation Contribution : 10.7692 %
||T1||/||T2|| : 2.8785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.613409 |
| 2 2 | 1 1 | 56 | | 0.483502 |
| 3 3 | 1 1 | 61 | | 0.483502 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.089485 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.089485 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.089333 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.154668 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.089333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.188924
Printed all double excitations greater than 0.065633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2217 %
Double Excitation Contribution : 84.7783 %
||T1||/||T2|| : 0.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.207086 |
| 2 2 | 1 1 | 56 | | -0.228893 |
| 3 3 | 1 1 | 61 | | 0.228893 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.571951 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.267648 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.571951 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.267648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.078030
Printed all double excitations greater than 0.184150
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= 0.354717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331843 9.029920
2 0.355263 9.667210
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= 0.355263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331843 9.029912
2 0.355260 9.667120
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.015786789937849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3861 %
Double Excitation Contribution : 13.6139 %
||T1||/||T2|| : 2.5190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.644048 |
| 3 3 | 1 1 | 61 | | 0.644048 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.086811 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.086811 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.110431 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.110431 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.124116 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.124116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.185888
Printed all double excitations greater than 0.073794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4255 %
Double Excitation Contribution : 10.5745 %
||T1||/||T2|| : 2.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.613793 |
| 2 2 | 1 1 | 56 | | 0.484284 |
| 3 3 | 1 1 | 61 | | 0.484284 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.088666 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.088666 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.088061 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.151789 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.088061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.189130
Printed all double excitations greater than 0.065037
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331991 9.033931
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331991 9.033929
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 -124.039056101618911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4525 %
Double Excitation Contribution : 13.5475 %
||T1||/||T2|| : 2.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.644319 |
| 3 3 | 1 1 | 61 | | 0.644319 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.086476 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.086476 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.109894 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.109894 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.123868 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.123868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.185960
Printed all double excitations greater than 0.073614
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.333993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3169471061 8.6245694781
2 0.3200002744 8.7076504142
3 0.3299378901 8.9780666923
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.054099800092672
@@ 1 2 -124.051046631777311
@@ 1 3 -124.041109016109246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1311 %
Double Excitation Contribution (+/-): 0.9097 % / 0.9592 %
||T1||/||T2|| : 7.2462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.791149 |
| 1 1 | 3 5 | 47 | | 0.236914 |
| 2 2 | 1 1 | 56 | | 0.375455 |
| 3 3 | 1 1 | 61 | | 0.375455 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.042940 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042940 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5858 %
Double Excitation Contribution (+/-): 1.4417 % / 1.9725 %
||T1||/||T2|| : 5.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.422375 |
| 2 2 | 1 1 | 56 | | 0.605254 |
| 3 3 | 1 1 | 61 | | 0.605254 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.053047 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.053047 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0155 %
Double Excitation Contribution (+/-): 1.0068 % / 2.9777 %
||T1||/||T2|| : 4.9089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.678970 |
| 3 3 | 1 1 | 61 | | -0.678970 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.046336 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.046327 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.046336 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.046327 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.098937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039923
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= 0.329938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316960 8.624911
2 0.320014 8.708036
3 0.329956 8.978558
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 -124.041090964343681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1307 %
Double Excitation Contribution (+/-): 0.9100 % / 0.9592 %
||T1||/||T2|| : 7.2455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.790805 |
| 1 1 | 3 5 | 47 | | 0.236809 |
| 2 2 | 1 1 | 56 | | 0.375834 |
| 3 3 | 1 1 | 61 | | 0.375834 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.042949 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042949 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5895 %
Double Excitation Contribution (+/-): 1.4391 % / 1.9714 %
||T1||/||T2|| : 5.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.422677 |
| 2 2 | 1 1 | 56 | | 0.605157 |
| 3 3 | 1 1 | 61 | | 0.605157 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.053030 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.053030 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196560
Printed all double excitations greater than 0.036935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0196 %
Double Excitation Contribution (+/-): 1.0059 % / 2.9745 %
||T1||/||T2|| : 4.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.678985 |
| 3 3 | 1 1 | 61 | | -0.678985 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.046315 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.046308 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.046315 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.046308 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.098836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039902
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= 0.320014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317005 8.626135
2 0.320038 8.708684
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.051008653278075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1258 %
Double Excitation Contribution (+/-): 0.9148 % / 0.9595 %
||T1||/||T2|| : 7.2357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.788428 |
| 1 1 | 3 5 | 47 | | 0.236091 |
| 2 2 | 1 1 | 56 | | 0.378422 |
| 3 3 | 1 1 | 61 | | 0.378422 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.043031 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043031 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6069 %
Double Excitation Contribution (+/-): 1.4250 % / 1.9681 %
||T1||/||T2|| : 5.3359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.427023 |
| 2 2 | 1 1 | 56 | | 0.603614 |
| 3 3 | 1 1 | 61 | | 0.603614 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.052979 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.052979 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036841
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317006 8.626160
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.054041347931317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1258 %
Double Excitation Contribution (+/-): 0.9148 % / 0.9595 %
||T1||/||T2|| : 7.2357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.788428 |
| 1 1 | 3 5 | 47 | | 0.236091 |
| 2 2 | 1 1 | 56 | | 0.378422 |
| 3 3 | 1 1 | 61 | | 0.378422 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.043031 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043031 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027380
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.493337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268119939 6.1718683097
2 0.4382815237 11.9262469322
3 0.4874363530 13.2638178801
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.144234912274655
@@ 2 2 -123.932765382533404
@@ 2 3 -123.883610553157297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7211 %
Double Excitation Contribution : 6.2789 %
||T1||/||T2|| : 3.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.938715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062567 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051963 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112160 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075925 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065552 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057557 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193619
Printed all double excitations greater than 0.050115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9444 %
Double Excitation Contribution : 28.0556 %
||T1||/||T2|| : 1.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.173224 |
| 2 1 | 1 4 | 16 | | 0.803190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122621 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114959 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.327897 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.192693 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.162093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.169640
Printed all double excitations greater than 0.105935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2361 %
Double Excitation Contribution : 21.7639 %
||T1||/||T2|| : 1.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.835785 |
| 1 2 | 3 1 | 28 | | -0.210651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.131054 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108693 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.111574 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.146718 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.276081 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.094959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.176902
Printed all double excitations greater than 0.093304
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= 0.487436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226831 6.172381
2 0.438378 11.928875
3 0.487482 13.265066
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.883564669700064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7238 %
Double Excitation Contribution : 6.2762 %
||T1||/||T2|| : 3.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.938722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062504 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051902 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112156 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075930 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065548 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057552 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0265 %
Double Excitation Contribution : 27.9735 %
||T1||/||T2|| : 1.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.173568 |
| 2 1 | 1 4 | 16 | | 0.803598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122709 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114868 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.327249 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.192156 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.161749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.169737
Printed all double excitations greater than 0.105780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3421 %
Double Excitation Contribution : 21.6579 %
||T1||/||T2|| : 1.9019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.836285 |
| 1 2 | 3 1 | 28 | | -0.210724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.130960 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108565 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.111049 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.146571 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.274894 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.094528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.177022
Printed all double excitations greater than 0.093076
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= 0.438378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226982 6.176483
2 0.439142 11.949654
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= 0.439142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226980 6.176427
2 0.439131 11.949349
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.931916388453544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7481 %
Double Excitation Contribution : 6.2519 %
||T1||/||T2|| : 3.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.938787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061960 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051331 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112067 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075912 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065537 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057524 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193647
Printed all double excitations greater than 0.050008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6932 %
Double Excitation Contribution : 27.3068 %
||T1||/||T2|| : 1.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.176330 |
| 2 1 | 1 4 | 16 | | 0.806908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.124161 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114359 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.321641 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.187826 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.158622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.170521
Printed all double excitations greater than 0.104512
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227558 6.192160
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227556 6.192125
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.143490475911918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8402 %
Double Excitation Contribution : 6.1598 %
||T1||/||T2|| : 3.9031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.939030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059971 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111663 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075785 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065492 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057419 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193742
Printed all double excitations greater than 0.049638
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.466807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236291391 3.3641200035
2 0.4060739288 11.0498336951
3 0.4426184757 12.0442614009
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.247417767090226
@@ 2 2 -123.964972977351465
@@ 2 3 -123.928428430476416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3019 %
Double Excitation Contribution (+/-): 0.1014 % / 0.5967 %
||T1||/||T2|| : 11.9265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963663 |
| 2 1 | 2 5 | 22 | | -0.243955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.016756 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027423 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021912 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021719 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9339 %
Double Excitation Contribution (+/-): 3.0993 % / 8.9668 %
||T1||/||T2|| : 2.6996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.904383 |
| 2 1 | 2 4 | 17 | | -0.203698 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.147512 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.168629 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.171210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.187546
Printed all double excitations greater than 0.069473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5876 %
Double Excitation Contribution (+/-): 12.9709 % / 34.4415 %
||T1||/||T2|| : 1.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.366991 |
| 2 1 | 1 4 | 16 | | 0.575935 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.157265 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.329062 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.253683 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.427049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.145035
Printed all double excitations greater than 0.137713
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= 0.442618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123671 3.365258
2 0.406528 11.062184
3 0.443569 12.070117
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= 0.443569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123670 3.365230
2 0.406521 11.061987
3 0.443538 12.069277
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.927509141186960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3037 %
Double Excitation Contribution (+/-): 0.1010 % / 0.5952 %
||T1||/||T2|| : 11.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963656 |
| 2 1 | 2 5 | 22 | | -0.244021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027420 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021904 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021714 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4168 %
Double Excitation Contribution (+/-): 2.9515 % / 8.6317 %
||T1||/||T2|| : 2.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.906883 |
| 2 1 | 2 4 | 17 | | -0.204307 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.142909 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.164342 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.166315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188060
Printed all double excitations greater than 0.068068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.7496 %
Double Excitation Contribution (+/-): 13.1861 % / 35.0643 %
||T1||/||T2|| : 1.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.380092 |
| 2 1 | 1 4 | 16 | | 0.560148 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.158837 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.332220 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.257003 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.431458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.143874
Printed all double excitations greater than 0.138925
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= 0.406521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123731 3.366891
2 0.407151 11.079135
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= 0.407151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123730 3.366876
2 0.407151 11.079137
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.963896086410230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3065 %
Double Excitation Contribution (+/-): 0.1005 % / 0.5929 %
||T1||/||T2|| : 11.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963632 |
| 2 1 | 2 5 | 22 | | -0.244172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027400 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021889 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021702 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1057 %
Double Excitation Contribution (+/-): 2.7419 % / 8.1524 %
||T1||/||T2|| : 2.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.910389 |
| 2 1 | 2 4 | 17 | | -0.205208 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.136132 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.157934 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.158976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.188792
Printed all double excitations greater than 0.066013
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124131 3.377788
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124131 3.377781
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.246915738114168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3262 %
Double Excitation Contribution (+/-): 0.0969 % / 0.5769 %
||T1||/||T2|| : 12.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963508 |
| 2 1 | 2 5 | 22 | | -0.245030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027179 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021834 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021601 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016418
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.493337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268119939 6.1718683097
2 0.4382815237 11.9262469322
3 0.4874363530 13.2638178801
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.144234912274655
@@ 3 2 -123.932765382533404
@@ 3 3 -123.883610553157297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7211 %
Double Excitation Contribution : 6.2789 %
||T1||/||T2|| : 3.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.938715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051963 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062567 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112160 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075925 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065552 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057557 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193619
Printed all double excitations greater than 0.050115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9444 %
Double Excitation Contribution : 28.0556 %
||T1||/||T2|| : 1.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.173224 |
| 3 1 | 1 4 | 16 | | 0.803190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122621 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.192693 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114959 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.327897 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.162093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.169640
Printed all double excitations greater than 0.105935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2361 %
Double Excitation Contribution : 21.7639 %
||T1||/||T2|| : 1.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.835785 |
| 1 3 | 3 1 | 30 | | -0.210651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.146718 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108693 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111574 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.131054 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.094959 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.276081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.176902
Printed all double excitations greater than 0.093304
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= 0.487436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226831 6.172381
2 0.438378 11.928875
3 0.487482 13.265066
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.883564669700064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7238 %
Double Excitation Contribution : 6.2762 %
||T1||/||T2|| : 3.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.938722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051902 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062504 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112156 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075930 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065548 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057552 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0265 %
Double Excitation Contribution : 27.9735 %
||T1||/||T2|| : 1.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.173568 |
| 3 1 | 1 4 | 16 | | 0.803598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.122709 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.192156 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114868 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.327249 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.161749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.169737
Printed all double excitations greater than 0.105780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3421 %
Double Excitation Contribution : 21.6579 %
||T1||/||T2|| : 1.9019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.836285 |
| 1 3 | 3 1 | 30 | | -0.210724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.146571 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108565 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111049 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.130960 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.094528 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.274894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.177022
Printed all double excitations greater than 0.093076
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= 0.438378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226982 6.176483
2 0.439142 11.949654
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= 0.439142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226980 6.176427
2 0.439131 11.949349
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.931916388453544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7481 %
Double Excitation Contribution : 6.2519 %
||T1||/||T2|| : 3.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.938787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051331 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061960 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.112067 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075912 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065537 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057524 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193647
Printed all double excitations greater than 0.050008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6932 %
Double Excitation Contribution : 27.3068 %
||T1||/||T2|| : 1.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.176330 |
| 3 1 | 1 4 | 16 | | 0.806908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.124161 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.187826 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114359 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.321641 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.158622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.170521
Printed all double excitations greater than 0.104512
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227558 6.192160
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227556 6.192125
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.143490475911918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8402 %
Double Excitation Contribution : 6.1598 %
||T1||/||T2|| : 3.9031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.939030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059971 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111663 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.075785 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065492 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057419 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193742
Printed all double excitations greater than 0.049638
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.466807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236291391 3.3641200035
2 0.4060739288 11.0498336951
3 0.4426184757 12.0442614009
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.247417767090241
@@ 3 2 -123.964972977351465
@@ 3 3 -123.928428430476416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3019 %
Double Excitation Contribution (+/-): 0.1014 % / 0.5967 %
||T1||/||T2|| : 11.9265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963663 |
| 3 1 | 2 5 | 22 | | -0.243955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.016756 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027423 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021912 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021719 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9339 %
Double Excitation Contribution (+/-): 3.0993 % / 8.9668 %
||T1||/||T2|| : 2.6996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.904383 |
| 3 1 | 2 4 | 17 | | -0.203698 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168629 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.147512 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.171210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.187546
Printed all double excitations greater than 0.069473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5876 %
Double Excitation Contribution (+/-): 12.9709 % / 34.4415 %
||T1||/||T2|| : 1.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.366991 |
| 3 1 | 1 4 | 16 | | 0.575935 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.253683 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.157265 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.329062 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.427049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.145035
Printed all double excitations greater than 0.137713
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= 0.442618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123671 3.365258
2 0.406528 11.062184
3 0.443569 12.070117
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= 0.443569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123670 3.365230
2 0.406521 11.061987
3 0.443538 12.069277
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.927509141186960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3037 %
Double Excitation Contribution (+/-): 0.1010 % / 0.5952 %
||T1||/||T2|| : 11.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963656 |
| 3 1 | 2 5 | 22 | | -0.244021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027420 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021904 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021714 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4168 %
Double Excitation Contribution (+/-): 2.9515 % / 8.6317 %
||T1||/||T2|| : 2.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.906883 |
| 3 1 | 2 4 | 17 | | -0.204307 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.164342 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.142909 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.166315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188060
Printed all double excitations greater than 0.068068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.7496 %
Double Excitation Contribution (+/-): 13.1861 % / 35.0643 %
||T1||/||T2|| : 1.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.380092 |
| 3 1 | 1 4 | 16 | | 0.560148 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.257003 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.158837 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.332220 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.431458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.143874
Printed all double excitations greater than 0.138925
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= 0.406521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123731 3.366891
2 0.407151 11.079135
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= 0.407151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123730 3.366876
2 0.407151 11.079137
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.963896086410230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3065 %
Double Excitation Contribution (+/-): 0.1005 % / 0.5929 %
||T1||/||T2|| : 11.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963632 |
| 3 1 | 2 5 | 22 | | -0.244172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027400 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021889 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021702 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1057 %
Double Excitation Contribution (+/-): 2.7419 % / 8.1524 %
||T1||/||T2|| : 2.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.910389 |
| 3 1 | 2 4 | 17 | | -0.205208 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.157934 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.136132 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.158976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.188792
Printed all double excitations greater than 0.066013
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124131 3.377788
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124131 3.377781
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.246915738114183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3262 %
Double Excitation Contribution (+/-): 0.0969 % / 0.5769 %
||T1||/||T2|| : 12.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963508 |
| 3 1 | 2 5 | 22 | | -0.245030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.027179 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021834 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021601 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016418
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.435553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3312943336 9.0149773995
2 0.3374380678 9.1821569105
3 0.4013015150 10.9199697088
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.039752572537495
@@ 4 2 -124.033608838364287
@@ 4 3 -123.969745391181760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4380 %
Double Excitation Contribution : 18.5620 %
||T1||/||T2|| : 2.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.625258 |
| 3 2 | 1 1 | 11 | | 0.625258 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.244360 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.113018 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.105712 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.105712 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.113018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.180486
Printed all double excitations greater than 0.086167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9890 %
Double Excitation Contribution : 12.0110 %
||T1||/||T2|| : 2.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.650553 |
| 3 2 | 1 1 | 11 | | 0.650553 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.107490 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.088732 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.107490 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.107490 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.088732 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.107490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.187605
Printed all double excitations greater than 0.069314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1847 %
Double Excitation Contribution : 90.8153 %
||T1||/||T2|| : 0.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.178014 |
| 3 2 | 1 1 | 11 | | 0.178014 |
| 4 1 | 1 5 | 9 | | 0.160325 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.887323 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.207456 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.207456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.060613
Printed all double excitations greater than 0.190594
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= 0.401302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331535 9.021538
2 0.337636 9.187542
3 0.401823 10.934151
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= 0.401823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331532 9.021449
2 0.337633 9.187465
3 0.401815 10.933937
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.969232087905397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6095 %
Double Excitation Contribution : 18.3905 %
||T1||/||T2|| : 2.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.625949 |
| 3 2 | 1 1 | 11 | | 0.625949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.243165 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.112194 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.104889 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.104889 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.180676
Printed all double excitations greater than 0.085768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1157 %
Double Excitation Contribution : 11.8843 %
||T1||/||T2|| : 2.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.651050 |
| 3 2 | 1 1 | 11 | | 0.651050 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.106543 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.088249 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.106543 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.106543 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.088249 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.106543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.187740
Printed all double excitations greater than 0.068947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1660 %
Double Excitation Contribution : 90.8340 %
||T1||/||T2|| : 0.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.177623 |
| 3 2 | 1 1 | 11 | | 0.177623 |
| 4 1 | 1 5 | 9 | | 0.160693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.887642 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.207693 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.207693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.060551
Printed all double excitations greater than 0.190614
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= 0.337633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331952 9.032882
2 0.337983 9.196990
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= 0.337983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331950 9.032829
2 0.337981 9.196944
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.033065433283596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9104 %
Double Excitation Contribution : 18.0896 %
||T1||/||T2|| : 2.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.627156 |
| 3 2 | 1 1 | 11 | | 0.627156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.241027 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.110754 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.103459 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.103459 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.110754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.181009
Printed all double excitations greater than 0.085064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3361 %
Double Excitation Contribution : 11.6639 %
||T1||/||T2|| : 2.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.651911 |
| 3 2 | 1 1 | 11 | | 0.651911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.104892 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.087381 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.104892 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.104892 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.087381 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.104892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.187975
Printed all double excitations greater than 0.068305
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331987 9.033836
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.039059518849115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9298 %
Double Excitation Contribution : 18.0702 %
||T1||/||T2|| : 2.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.627235 |
| 3 2 | 1 1 | 11 | | 0.627235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.240972 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.110626 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.103330 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.103330 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.110626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.181030
Printed all double excitations greater than 0.085018
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.408178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3278123041 8.9202265554
2 0.3296391547 8.9699376895
3 0.3672986419 9.9947044640
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.043234602094500
@@ 4 2 -124.041407751472008
@@ 4 3 -124.003748264303240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7104 %
Double Excitation Contribution (+/-): 1.3006 % / 8.9891 %
||T1||/||T2|| : 2.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.657000 |
| 3 2 | 1 1 | 11 | | 0.657000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.227027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.189431
Printed all double excitations greater than 0.064155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9251 %
Double Excitation Contribution (+/-): 1.0241 % / 3.0508 %
||T1||/||T2|| : 4.8519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678599 |
| 3 2 | 1 1 | 11 | | 0.678599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053640 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.046826 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046892 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.047477 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.047477 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.046826 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046892 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.053640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4682 %
Double Excitation Contribution (+/-): 2.8979 % / 47.6339 %
||T1||/||T2|| : 0.9894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.487676 |
| 3 2 | 1 1 | 11 | | 0.487676 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.144234 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.618339 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.156142 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.156142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.140667
Printed all double excitations greater than 0.142171
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= 0.367299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328125 8.928739
2 0.329800 8.974301
3 0.368024 10.014441
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= 0.368024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328127 8.928778
2 0.329805 8.974439
3 0.368013 10.014145
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.003033822271632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9292 %
Double Excitation Contribution (+/-): 1.2806 % / 8.7902 %
||T1||/||T2|| : 2.9883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.657824 |
| 3 2 | 1 1 | 11 | | 0.657824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.223835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.189662
Printed all double excitations greater than 0.063469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9754 %
Double Excitation Contribution (+/-): 1.0144 % / 3.0102 %
||T1||/||T2|| : 4.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678801 |
| 3 2 | 1 1 | 11 | | 0.678801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053022 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.046549 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046610 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046845 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046845 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.046549 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046610 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.053022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.9633 %
Double Excitation Contribution (+/-): 2.8856 % / 48.1511 %
||T1||/||T2|| : 0.9795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.485210 |
| 3 2 | 1 1 | 11 | | 0.485210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.144085 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.622549 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.157304 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.157304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.139947
Printed all double excitations greater than 0.142880
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= 0.329805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328405 8.936344
2 0.329948 8.978344
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= 0.329948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328405 8.936366
2 0.329949 8.978371
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.041097844885144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1238 %
Double Excitation Contribution (+/-): 1.2631 % / 8.6131 %
||T1||/||T2|| : 3.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.658562 |
| 3 2 | 1 1 | 11 | | 0.658562 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.220946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.189867
Printed all double excitations greater than 0.062853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0198 %
Double Excitation Contribution (+/-): 1.0057 % / 2.9745 %
||T1||/||T2|| : 4.9116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678984 |
| 3 2 | 1 1 | 11 | | 0.678984 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052496 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.046301 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046332 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046301 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046301 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.046301 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046332 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039901
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328397 8.936127
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.042650272568864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1238 %
Double Excitation Contribution (+/-): 1.2631 % / 8.6131 %
||T1||/||T2|| : 3.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.658562 |
| 3 2 | 1 1 | 11 | | 0.658562 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.220946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.189867
Printed all double excitations greater than 0.062853
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0815130021
Total MP2 energy: -124.3460570765
Total CC2 energy: -124.3541560138
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3271004 | 8.90086 | 71790.248 | 93.55 |
| ^1A1 | 2 | 0.3403911 | 9.26251 | 74707.209 | 91.94 |
| ^1A1 | 3 | 0.4097930 | 11.15103 | 89939.166 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3085708 | 8.39664 | 67723.466 | 97.90 |
| ^3A1 | 2 | 0.3185222 | 8.66743 | 69907.536 | 99.09 |
| ^3A1 | 3 | 0.3204457 | 8.71977 | 70329.700 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2276830 | 6.19557 | 49970.634 | 96.93 |
| ^1B1 | 2 | 0.4524242 | 12.31109 | 99295.636 | 93.03 |
| ^1B1 | 3 | 0.4910302 | 13.36161 | 107768.682 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1147041 | 3.12126 | 25174.640 | 99.67 |
| ^3B1 | 2 | 0.4124866 | 11.22433 | 90530.338 | 97.69 |
| ^3B1 | 3 | 0.4665734 | 12.69611 | 102401.031 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2276830 | 6.19557 | 49970.634 | 96.93 |
| ^1B2 | 2 | 0.4524242 | 12.31109 | 99295.636 | 93.03 |
| ^1B2 | 3 | 0.4910302 | 13.36161 | 107768.682 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1147041 | 3.12126 | 25174.640 | 99.67 |
| ^3B2 | 2 | 0.4124866 | 11.22433 | 90530.338 | 97.69 |
| ^3B2 | 3 | 0.4665734 | 12.69611 | 102401.031 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3271004 | 8.90085 | 71790.229 | 91.62 |
| ^1A2 | 2 | 0.3282469 | 8.93205 | 72041.869 | 92.34 |
| ^1A2 | 3 | 0.7138395 | 19.42456 | 156669.670 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3204426 | 8.71969 | 70329.024 | 97.48 |
| ^3A2 | 2 | 0.3270427 | 8.89928 | 71777.568 | 97.23 |
| ^3A2 | 3 | 0.7153236 | 19.46495 | 156995.380 | 96.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0270555741
2 ^1A1 -124.0137649198
3 ^1A1 -123.9443630178
1 ^3A1 -124.0455851953
2 ^3A1 -124.0356338386
3 ^3A1 -124.0337103217
1 ^1B1 -124.1264730511
2 ^1B1 -123.9017318022
3 ^1B1 -123.8631257666
1 ^3B1 -124.2394519139
2 ^3B1 -123.9416694407
3 ^3B1 -123.8875825803
1 ^1B2 -124.1264730511
2 ^1B2 -123.9017318022
3 ^1B2 -123.8631257666
1 ^3B2 -124.2394519139
2 ^3B2 -123.9416694407
3 ^3B2 -123.8875825803
1 ^1A2 -124.0270556578
2 ^1A2 -124.0259091029
3 ^1A2 -123.6403164678
1 ^3A2 -124.0337133981
2 ^3A2 -124.0271133471
3 ^3A2 -123.6388324217
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3541560138
Total CCSD energy: -124.3619742904
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3393717 | 9.23477 | 74483.480 | 91.25 |
| ^1A1 | 2 | 0.3697070 | 10.06024 | 81141.310 | 94.07 |
| ^1A1 | 3 | 0.4223491 | 11.49270 | 92694.908 | 86.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3207580 | 8.72827 | 70398.253 | 97.98 |
| ^3A1 | 2 | 0.3249897 | 8.84342 | 71327.001 | 98.70 |
| ^3A1 | 3 | 0.3339928 | 9.08841 | 73302.939 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2290910 | 6.23388 | 50279.666 | 94.62 |
| ^1B1 | 2 | 0.4573179 | 12.44425 | 100369.675 | 88.43 |
| ^1B1 | 3 | 0.4933374 | 13.42439 | 108275.049 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1234039 | 3.35799 | 27084.029 | 99.46 |
| ^3B1 | 2 | 0.4193579 | 11.41131 | 92038.416 | 97.32 |
| ^3B1 | 3 | 0.4668070 | 12.70247 | 102452.300 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2290910 | 6.23388 | 50279.666 | 94.62 |
| ^1B2 | 2 | 0.4573179 | 12.44425 | 100369.675 | 88.43 |
| ^1B2 | 3 | 0.4933374 | 13.42439 | 108275.049 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1234039 | 3.35799 | 27084.029 | 99.46 |
| ^3B2 | 2 | 0.4193579 | 11.41131 | 92038.416 | 97.32 |
| ^3B2 | 3 | 0.4668070 | 12.70247 | 102452.300 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3393699 | 9.23472 | 74483.082 | 88.59 |
| ^1A2 | 2 | 0.3441622 | 9.36513 | 75534.872 | 93.24 |
| ^1A2 | 3 | 0.4355532 | 11.85201 | 95592.879 | 7.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3339934 | 9.08842 | 73303.085 | 97.71 |
| ^3A2 | 2 | 0.3367433 | 9.16325 | 73906.601 | 95.56 |
| ^3A2 | 3 | 0.4081776 | 11.10708 | 89584.635 | 26.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0226025822
2 ^1A1 -123.9922672758
3 ^1A1 -123.9396252082
1 ^3A1 -124.0412162477
2 ^3A1 -124.0369845595
3 ^3A1 -124.0279815210
1 ^1B1 -124.1328832722
2 ^1B1 -123.9046563961
3 ^1B1 -123.8686368634
1 ^3B1 -124.2385703752
2 ^3B1 -123.9426164066
3 ^3B1 -123.8951672595
1 ^1B2 -124.1328832722
2 ^1B2 -123.9046563961
3 ^1B2 -123.8686368634
1 ^3B2 -124.2385703752
2 ^3B2 -123.9426164066
3 ^3B2 -123.8951672595
1 ^1A2 -124.0226043973
2 ^1A2 -124.0178120858
3 ^1A2 -123.9264210833
1 ^3A2 -124.0279808581
2 ^3A2 -124.0252310370
3 ^3A2 -123.9537966544
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3619742904
Total CC3 energy: -124.3710469062
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3319908 | 9.03393 | 72863.559 | 86.45 |
| ^1A1 | 2 | 0.3552601 | 9.66712 | 77970.582 | 89.43 |
| ^1A1 | 3 | 0.4018144 | 10.93393 | 88188.064 | 15.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3170056 | 8.62616 | 69574.677 | 98.13 |
| ^3A1 | 2 | 0.3200383 | 8.70868 | 70240.277 | 96.61 |
| ^3A1 | 3 | 0.3299559 | 8.97856 | 72416.958 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2275564 | 6.19213 | 49942.863 | 93.84 |
| ^1B1 | 2 | 0.4391305 | 11.94935 | 96378.008 | 72.69 |
| ^1B1 | 3 | 0.4874822 | 13.26507 | 106989.983 | 78.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1241312 | 3.37778 | 27243.642 | 99.33 |
| ^3B1 | 2 | 0.4071508 | 11.07914 | 89359.275 | 89.11 |
| ^3B1 | 3 | 0.4435378 | 12.06928 | 97345.287 | 51.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2275564 | 6.19213 | 49942.863 | 93.84 |
| ^1B2 | 2 | 0.4391305 | 11.94935 | 96378.008 | 72.69 |
| ^1B2 | 3 | 0.4874822 | 13.26507 | 106989.983 | 78.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1241312 | 3.37778 | 27243.642 | 99.33 |
| ^3B2 | 2 | 0.4071508 | 11.07914 | 89359.275 | 89.11 |
| ^3B2 | 3 | 0.4435378 | 12.06928 | 97345.287 | 51.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3319874 | 9.03384 | 72862.809 | 81.93 |
| ^1A2 | 2 | 0.3379815 | 9.19694 | 74178.358 | 88.34 |
| ^1A2 | 3 | 0.4018148 | 10.93394 | 88188.158 | 9.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3283966 | 8.93613 | 72074.729 | 90.12 |
| ^3A2 | 2 | 0.3299491 | 8.97837 | 72415.448 | 96.02 |
| ^3A2 | 3 | 0.3680131 | 10.01415 | 80769.535 | 48.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0390561016
2 ^1A1 -124.0157867899
3 ^1A1 -123.9692325176
1 ^3A1 -124.0540413479
2 ^3A1 -124.0510086533
3 ^3A1 -124.0410909643
1 ^1B1 -124.1434904759
2 ^1B1 -123.9319163885
3 ^1B1 -123.8835646697
1 ^3B1 -124.2469157381
2 ^3B1 -123.9638960864
3 ^3B1 -123.9275091412
1 ^1B2 -124.1434904759
2 ^1B2 -123.9319163885
3 ^1B2 -123.8835646697
1 ^3B2 -124.2469157381
2 ^3B2 -123.9638960864
3 ^3B2 -123.9275091412
1 ^1A2 -124.0390595188
2 ^1A2 -124.0330654333
3 ^1A2 -123.9692320879
1 ^3A2 -124.0426502726
2 ^3A2 -124.0410978449
3 ^3A2 -124.0030338223
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1658.309 221.069
Date and time (Linux) : Wed Oct 9 15:37:11 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 39 seconds
Total wall time used in DALTON: 3 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 15:37:11 2019
Host name : nazare078.cluster
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