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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 15:39:05 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.13733596 Isotope 1
5 : 0.00000000 0.00000000 -1.96266404 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 -1.9626640362
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.757279 0.000000 1.000000 0.000000
IC 18.757279 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26943.09 MHz ( 0.898725 cm-1)
@ Nuclear repulsion energy : 14.516129032258 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 0.42270349 1.07440504 3.58382946
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
-26.383408 -7.696827 -1.653813 -0.794890 -0.428162
-0.228001
Huckel EWMO eigenvalues for symmetry : 2
-0.746872 -0.293028
Huckel EWMO eigenvalues for symmetry : 3
-0.746872 -0.293028
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:05 2019
Host name : nazare064.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
-Implicit frozen core calculation
-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 -123.953618139 1.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.992052
@ MULPOP B 0.57; F -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.028561798 5.77D-01 -7.49D-02 5 1 1 0
Virial theorem: -V/T = 2.011280
@ MULPOP B 0.37; F -0.37;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.043386413 1.23D-01 -1.48D-02 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP B 0.44; F -0.44;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.045435121 4.58D-02 -2.05D-03 5 1 1 0
Virial theorem: -V/T = 2.003850
@ MULPOP B 0.44; F -0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.045915344 1.69D-02 -4.80D-04 5 1 1 0
Virial theorem: -V/T = 2.003743
@ MULPOP B 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 6 -124.045993680 2.17D-03 -7.83D-05 5 1 1 0
Virial theorem: -V/T = 2.003740
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 7 -124.045994598 2.66D-04 -9.19D-07 5 1 1 0
Virial theorem: -V/T = 2.003744
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 8 -124.045994609 3.00D-05 -1.07D-08 5 1 1 0
Virial theorem: -V/T = 2.003742
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 9 -124.045994609 7.45D-06 -1.20D-10 5 1 1 0
Virial theorem: -V/T = 2.003743
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 10 -124.045994609 9.52D-07 -3.95D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.045994608921 9.52D-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 -26.28166772 -7.79355028 -1.53179606 -0.69661229 -0.44867422
0.18997884 0.41547243 0.49310465 0.86131050 1.06466405
1.60628929 1.65743063 2.28339046 4.01614879 4.23510730
8.10803345
2 B1 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548
4.07583005
3 B2 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548
4.07583005
4 A2 0.86131050 4.01614879
E(LUMO) : 0.04906752 au (symmetry 2)
- E(HOMO) : -0.44867422 au (symmetry 1)
------------------------------------------
gap : 0.49774174 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.045994608921
@ Nuclear repulsion: 14.516129032258
@ Electronic energy: -138.562123641179
@ Final gradient norm: 0.000000952156
Date and time (Linux) : Wed Oct 9 15:39:05 2019
Host name : nazare064.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 0.0000 0.9998 -0.0061 -0.0138 -0.0096 0.0161 -0.6097
2 B :s 0.0001 0.0005 0.0930 -0.6144 -0.8419 -0.2386 -2.6614
3 B :s 0.0004 0.0026 -0.0282 0.2054 -0.0442 -0.2465 3.6033
4 B :pz 0.0006 0.0042 0.0783 -0.2087 0.4482 -0.5026 0.4886
5 B :pz 0.0002 -0.0025 -0.0254 0.1147 -0.0846 -0.7080 -0.4451
6 B :dxx -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740
7 B :dyy -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740
8 B :dzz 0.0002 -0.0001 0.0101 -0.0211 0.0254 0.0168 -0.1952
9 F :s 1.0005 0.0002 -0.0063 0.0041 -0.0015 -0.0250 -0.0003
10 F :s 0.0032 0.0010 0.9479 0.1890 0.0396 0.1957 -0.0623
11 F :s -0.0017 -0.0019 0.0138 0.0406 0.0237 0.5085 -0.1222
12 F :pz -0.0009 -0.0008 -0.0457 0.7536 -0.3994 -0.3255 -0.0453
13 F :pz 0.0011 0.0017 -0.0002 0.0122 -0.0294 -0.1456 -0.0002
14 F :dxx -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018
15 F :dyy -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018
16 F :dzz -0.0006 0.0000 0.0018 -0.0097 0.0018 -0.0118 -0.0011
Orbital 8 9 10 11 12 13 14
1 B :s -0.2178 0.0000 0.0267 -0.0509 0.1955 0.0135 -0.0000
2 B :s -1.0856 -0.0000 0.4026 1.0806 2.2183 -0.0085 -0.0000
3 B :s 1.2325 -0.0000 0.2369 0.6957 -0.1663 -0.5625 0.0000
4 B :pz -1.6077 -0.0000 0.5962 -0.6029 0.0506 -0.8008 0.0000
5 B :pz 1.7656 0.0000 -0.0098 0.4217 -0.2279 -0.2126 -0.0000
6 B :dxx -0.0665 -0.4998 -0.3939 -0.5623 -0.4776 0.0990 -0.0182
7 B :dyy -0.0665 0.4998 -0.3939 -0.5623 -0.4776 0.0990 0.0182
8 B :dzz 0.0548 -0.0000 0.6603 -0.5516 -0.7987 -0.4248 0.0000
9 F :s 0.0395 0.0000 -0.0300 0.1004 -0.0908 -0.6993 -0.0000
10 F :s 0.1296 0.0000 -0.4061 0.4919 -0.3158 -2.8044 -0.0000
11 F :s -0.4840 -0.0000 -0.3354 -0.5185 0.7372 4.4242 0.0000
12 F :pz -0.4113 -0.0000 -0.0458 0.9556 -0.8896 0.3906 0.0000
13 F :pz 0.0769 -0.0000 0.7759 -1.5154 0.7849 -1.1362 -0.0000
14 F :dxx 0.0190 -0.0058 -0.0112 0.0321 -0.0286 -0.1162 0.5001
15 F :dyy 0.0190 0.0058 -0.0112 0.0321 -0.0286 -0.1162 -0.5001
16 F :dzz -0.0015 -0.0000 -0.0019 0.0144 -0.0124 -0.2036 -0.0000
Orbital 15
1 B :s -0.0562
2 B :s -0.1863
3 B :s 0.2220
4 B :pz -0.5295
5 B :pz 0.1706
8 B :dzz -0.2841
9 F :s -0.1571
10 F :s -0.6426
11 F :s 0.9932
12 F :pz 0.1285
13 F :pz -0.4888
14 F :dxx -0.2935
15 F :dyy -0.2935
16 F :dzz 0.5916
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649
2 B :px -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033
3 B :dxz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732
4 F :px -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659
5 F :px -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337
6 F :dxz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649
2 B :py -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033
3 B :dyz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732
4 F :py -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659
5 F :py -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337
6 F :dyz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9996 -0.0363
2 F :dxy -0.0117 1.0002
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:39:05 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2817
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7936
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.3070663920654368
Iter. 1: Coupled cluster CC2 energy : -124.3063487899492117
Iter. 2: Coupled cluster CC2 energy : -124.3130051715738631
Iter. 3: Coupled cluster CC2 energy : -124.3171635729829916
Iter. 4: Coupled cluster CC2 energy : -124.3179327377952461
Iter. 5: Coupled cluster CC2 energy : -124.3179834899896008
Iter. 6: Coupled cluster CC2 energy : -124.3179998513825097
Iter. 7: Coupled cluster CC2 energy : -124.3180260442402272
Iter. 8: Coupled cluster CC2 energy : -124.3180217520023376
Iter. 9: Coupled cluster CC2 energy : -124.3180209049328653
Iter. 10: Coupled cluster CC2 energy : -124.3180216231224620
Iter. 11: Coupled cluster CC2 energy : -124.3180215145501109
Iter. 12: Coupled cluster CC2 energy : -124.3180216156254829
Iter. 13: Coupled cluster CC2 energy : -124.3180216154261615
CC2 energy converged to within 0.10D-07 is -124.318021615426
Final 2-norm of the CC vector function: 3.88964214D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0459946089
Total MP2 energy: -124.3070663921
Total CC2 energy: -124.3180216154
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2552612171 6.9460110530
2 0.2614889796 7.1154770914
3 0.3838093227 10.4439829421
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.062760398304320
@@ 1 2 -124.056532635795335
@@ 1 3 -123.934212292770980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0158 %
Double Excitation Contribution : 7.9842 %
||T1||/||T2|| : 3.3948
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 | 34 | | -0.669421 |
| 3 3 | 1 1 | 39 | | 0.669421 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.063780 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063780 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.112628 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.112628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3801 %
Double Excitation Contribution : 10.6199 %
||T1||/||T2|| : 2.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.213192 |
| 2 2 | 1 1 | 34 | | 0.636388 |
| 3 3 | 1 1 | 39 | | 0.636388 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.108982 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.183032 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.108982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.189082
Printed all double excitations greater than 0.065176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5018 %
Double Excitation Contribution : 4.4982 %
||T1||/||T2|| : 4.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.922050 |
| 2 2 | 1 1 | 34 | | -0.195714 |
| 3 3 | 1 1 | 39 | | -0.195714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.046357 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.046361 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.067356 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.067356 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.065598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042418
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447092123 6.6588763951
2 0.2521107928 6.8602836453
3 0.2764677243 7.5230694665
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.073312403145835
@@ 1 2 -124.065910822666112
@@ 1 3 -124.041553891166004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0041 %
Double Excitation Contribution (+/-): 1.6695 % / 1.3264 %
||T1||/||T2|| : 5.6903
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 | 34 | | 0.685413 |
| 3 3 | 1 1 | 39 | | 0.685413 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.035775 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.035775 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.086008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7532 %
Double Excitation Contribution (+/-): 0.9301 % / 2.3167 %
||T1||/||T2|| : 5.4589
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 | 34 | | -0.686234 |
| 3 3 | 1 1 | 39 | | 0.686234 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.096237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2995 %
Double Excitation Contribution (+/-): 0.2069 % / 0.4935 %
||T1||/||T2|| : 11.9065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.946850 |
| 1 1 | 3 3 | 25 | | 0.283481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.017292 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.021234 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.022388 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.021234 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.022388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016739
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119857664 5.7684261359
2 0.3884384144 10.5699469371
3 0.4050649839 11.0223789072
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.106035849050514
@@ 2 2 -123.929583200990294
@@ 2 3 -123.912956631514945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6106 %
Double Excitation Contribution : 4.3894 %
||T1||/||T2|| : 4.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.239060 |
| 2 1 | 1 3 | 11 | | 0.931010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048733 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043815 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064777 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067863 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043301 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.042062 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.077939 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.043301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7170 %
Double Excitation Contribution : 7.2830 %
||T1||/||T2|| : 3.5680
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 | 16 | | 0.786985 |
| 2 1 | 1 2 | 6 | | -0.511846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.109729 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.090950 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.063554 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.071574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6687 %
Double Excitation Contribution : 7.3313 %
||T1||/||T2|| : 3.5553
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 | 16 | | 0.583135 |
| 2 1 | 1 2 | 6 | | 0.708579 |
| 2 1 | 1 3 | 11 | | 0.236178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.062518 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055680 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.083207 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.068393 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.074861 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.061301 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.057265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192529
Printed all double excitations greater than 0.054153
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1099424187 2.9916853950
2 0.3414132895 9.2903281956
3 0.3736028767 10.1662514188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.208079196772374
@@ 2 2 -123.976608325904522
@@ 2 3 -123.944418738764185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5484 %
Double Excitation Contribution (+/-): 0.1079 % / 0.3437 %
||T1||/||T2|| : 14.8465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964388 |
| 2 1 | 2 3 | 12 | | -0.236208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.013493 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.015339 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.019037 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.015184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution (+/-): 0.7118 % / 1.8994 %
||T1||/||T2|| : 6.1072
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 | 16 | | 0.214084 |
| 2 1 | 1 2 | 6 | | 0.934855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038013 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046866 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049175 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.050346 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7338 %
Double Excitation Contribution (+/-): 0.5791 % / 1.6871 %
||T1||/||T2|| : 6.5670
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 | 16 | | 0.943492 |
| 1 2 | 3 1 | 18 | | 0.198677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.030858 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.060471 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.046518 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.053265 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.034782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030108
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119857664 5.7684261359
2 0.3884384144 10.5699469371
3 0.4050649839 11.0223789072
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.106035849050514
@@ 3 2 -123.929583200990294
@@ 3 3 -123.912956631514945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6106 %
Double Excitation Contribution : 4.3894 %
||T1||/||T2|| : 4.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.239060 |
| 3 1 | 1 3 | 11 | | 0.931010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048733 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043815 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064777 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077939 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.043301 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.042062 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067863 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.043301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7170 %
Double Excitation Contribution : 7.2830 %
||T1||/||T2|| : 3.5680
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 | 18 | | 0.786985 |
| 3 1 | 1 2 | 6 | | -0.511846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.090950 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.109729 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.063554 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.071574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6687 %
Double Excitation Contribution : 7.3313 %
||T1||/||T2|| : 3.5553
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 | 18 | | 0.583135 |
| 3 1 | 1 2 | 6 | | 0.708579 |
| 3 1 | 1 3 | 11 | | 0.236178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.074861 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055680 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.068393 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.083207 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.057265 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.062518 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.061301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192529
Printed all double excitations greater than 0.054153
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1099424187 2.9916853950
2 0.3414132895 9.2903281956
3 0.3736028767 10.1662514188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.208079196772374
@@ 3 2 -123.976608325904522
@@ 3 3 -123.944418738764185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5484 %
Double Excitation Contribution (+/-): 0.1079 % / 0.3437 %
||T1||/||T2|| : 14.8465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964388 |
| 3 1 | 2 3 | 12 | | -0.236208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.013493 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.015184 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.019037 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.015339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution (+/-): 0.7118 % / 1.8994 %
||T1||/||T2|| : 6.1072
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 | 18 | | 0.214084 |
| 3 1 | 1 2 | 6 | | 0.934855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038013 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.050346 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034194 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049175 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7338 %
Double Excitation Contribution (+/-): 0.5791 % / 1.6871 %
||T1||/||T2|| : 6.5670
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 | 18 | | 0.943492 |
| 1 3 | 3 1 | 20 | | 0.198677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.053265 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.060471 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.030858 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.034782 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.046518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030108
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2552610828 6.9460073971
2 0.2571163406 6.9964915320
3 0.6557177064 17.8429864423
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.062760532656682
@@ 4 2 -124.060905274779230
@@ 4 3 -123.662303909018661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6713 %
Double Excitation Contribution : 10.3287 %
||T1||/||T2|| : 2.9465
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 | 12 | | 0.660838 |
| 3 2 | 1 1 | 7 | | 0.660838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115394 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.106988 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.106988 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.189390
Printed all double excitations greater than 0.064277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4604 %
Double Excitation Contribution : 9.5396 %
||T1||/||T2|| : 3.0794
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 | 12 | | -0.663708 |
| 3 2 | 1 1 | 7 | | 0.663708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.102761 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.063258 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.102761 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.102761 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.063258 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.102761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.190221
Printed all double excitations greater than 0.061772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1985 %
Double Excitation Contribution : 10.8015 %
||T1||/||T2|| : 2.8737
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 | 13 | | 0.658012 |
| 3 2 | 2 1 | 8 | | 0.658012 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.066367 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.104640 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.113081 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.104640 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.066367 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.113081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.188890
Printed all double excitations greater than 0.065731
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.2521084562 6.8602200651
2 0.2561389475 6.9698953121
3 0.6572336854 17.8842383295
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.065913159193570
@@ 4 2 -124.061882667906460
@@ 4 3 -123.660787930013953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7531 %
Double Excitation Contribution (+/-): 0.9301 % / 2.3168 %
||T1||/||T2|| : 5.4588
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 | 12 | | 0.686231 |
| 3 2 | 1 1 | 7 | | 0.686231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050311 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.045935 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.045935 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4808 %
Double Excitation Contribution (+/-): 0.9494 % / 2.5697 %
||T1||/||T2|| : 5.2360
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 | 12 | | -0.685535 |
| 3 2 | 1 1 | 7 | | 0.685535 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057382 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048633 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.048633 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.057382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9174 %
Double Excitation Contribution (+/-): 1.2985 % / 2.7841 %
||T1||/||T2|| : 4.8471
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 | 13 | | 0.682828 |
| 3 2 | 2 1 | 8 | | 0.682828 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.052967 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.043314 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.057350 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.043314 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.052967 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.057350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040411
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3180216154261615
Iter. 1: Coupled cluster CCSD energy : -124.3113673932643763
Iter. 2: Coupled cluster CCSD energy : -124.3195479390286238
Iter. 3: Coupled cluster CCSD energy : -124.3246770408109541
Iter. 4: Coupled cluster CCSD energy : -124.3242564528398191
Iter. 5: Coupled cluster CCSD energy : -124.3242770680851095
Iter. 6: Coupled cluster CCSD energy : -124.3241280697157407
Iter. 7: Coupled cluster CCSD energy : -124.3240922061818026
Iter. 8: Coupled cluster CCSD energy : -124.3240926995871831
Iter. 9: Coupled cluster CCSD energy : -124.3240948611239247
Iter. 10: Coupled cluster CCSD energy : -124.3240942679757239
Iter. 11: Coupled cluster CCSD energy : -124.3240948528369785
Iter. 12: Coupled cluster CCSD energy : -124.3240947868564348
Iter. 13: Coupled cluster CCSD energy : -124.3240947768056799
Iter. 14: Coupled cluster CCSD energy : -124.3240947353959314
Iter. 15: Coupled cluster CCSD energy : -124.3240947218871071
Iter. 16: Coupled cluster CCSD energy : -124.3240947281586273
CCSD energy converged to within 0.10D-07 is -124.324094728159
Final 2-norm of the CC vector function: 4.05247718D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3180216154
Total CCSD energy: -124.3240947282
+--------------------------------------------+
! 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: 1937
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 0.2794876393 7.6052455362
2 0.3071288483 8.3574010923
3 0.3959271916 10.7737269308
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.044607088810821
@@ 1 2 -124.016965879884964
@@ 1 3 -123.928167536522253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3770 %
Double Excitation Contribution : 7.6230 %
||T1||/||T2|| : 3.4811
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 | 34 | | -0.671220 |
| 3 3 | 1 1 | 39 | | 0.671220 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.080920 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.080920 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.071534 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.071534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9746 %
Double Excitation Contribution : 7.0254 %
||T1||/||T2|| : 3.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.395171 |
| 2 2 | 1 1 | 34 | | 0.598555 |
| 3 3 | 1 1 | 39 | | 0.598555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.053970 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067397 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.067397 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.062020 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.093677 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.062020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2064 %
Double Excitation Contribution : 9.7936 %
||T1||/||T2|| : 3.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.814426 |
| 2 2 | 1 1 | 34 | | -0.314817 |
| 3 3 | 1 1 | 39 | | -0.314817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070625 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.065590 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.077366 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.065076 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.118969 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.079053 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.065076 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.118969 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.079053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.189954
Printed all double excitations greater than 0.062590
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.2642190631 7.1897664409
2 0.2743382220 7.4651227613
3 0.2817768920 7.6675392694
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.059875665086338
@@ 1 2 -124.049756506196573
@@ 1 3 -124.042317836170881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5302 %
Double Excitation Contribution (+/-): 1.0534 % / 1.4164 %
||T1||/||T2|| : 6.2841
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 | 34 | | 0.683591 |
| 3 3 | 1 1 | 39 | | 0.683591 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.042765 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042161 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.042765 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042161 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4000 %
Double Excitation Contribution (+/-): 0.7498 % / 1.8502 %
||T1||/||T2|| : 6.1205
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 | 34 | | -0.688792 |
| 3 3 | 1 1 | 39 | | 0.688792 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.042487 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043000 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.042487 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.043000 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.057325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9667 %
Double Excitation Contribution (+/-): 0.1843 % / 0.8490 %
||T1||/||T2|| : 9.7864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.940091 |
| 1 1 | 3 3 | 25 | | 0.287942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.023408 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.024974 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.024974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2151036031 5.8532667877
2 0.3880434776 10.5592001589
3 0.4074829853 11.0881760733
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.108991125103330
@@ 2 2 -123.936051250568795
@@ 2 3 -123.916611742811327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8964 %
Double Excitation Contribution : 6.1036 %
||T1||/||T2|| : 3.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.214854 |
| 2 1 | 1 3 | 11 | | 0.925978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088116 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086990 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063132 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050623 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055304 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.054090 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.051685 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193800
Printed all double excitations greater than 0.049411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9272 %
Double Excitation Contribution : 10.0728 %
||T1||/||T2|| : 2.9879
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 | 16 | | 0.805182 |
| 2 1 | 1 2 | 6 | | -0.449983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.117097 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.083597 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101933 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.123643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.189660
Printed all double excitations greater than 0.063475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0777 %
Double Excitation Contribution : 10.9223 %
||T1||/||T2|| : 2.8558
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 | 16 | | 0.529962 |
| 2 1 | 1 2 | 6 | | 0.731053 |
| 2 1 | 1 3 | 11 | | 0.206430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.097959 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.143940 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.078375 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082669 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.070605 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.075497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.188762
Printed all double excitations greater than 0.066098
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1190441933 3.2393572832
2 0.3466897338 9.4339075492
3 0.3729294467 10.1479264565
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.205050534809828
@@ 2 2 -123.977404994318888
@@ 2 3 -123.951165281490930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3599 %
Double Excitation Contribution (+/-): 0.0899 % / 0.5502 %
||T1||/||T2|| : 12.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963485 |
| 2 1 | 2 3 | 12 | | -0.236847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024261 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017369 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.016427 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.016830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9884 %
Double Excitation Contribution (+/-): 0.4792 % / 2.5324 %
||T1||/||T2|| : 5.6749
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 | 16 | | 0.273270 |
| 2 1 | 1 2 | 6 | | 0.915571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.063389 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065492 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.040533 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.037418 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.038742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7069 %
Double Excitation Contribution (+/-): 0.3341 % / 1.9589 %
||T1||/||T2|| : 6.5276
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 | 16 | | 0.923266 |
| 1 2 | 3 1 | 18 | | 0.225285 |
| 2 1 | 1 2 | 6 | | -0.246620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.045844 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037747 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.053624 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2151036031 5.8532667877
2 0.3880434776 10.5592001589
3 0.4074829853 11.0881760733
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.108991125103330
@@ 3 2 -123.936051250568795
@@ 3 3 -123.916611742811327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8964 %
Double Excitation Contribution : 6.1036 %
||T1||/||T2|| : 3.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.214854 |
| 3 1 | 1 3 | 11 | | 0.925978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.088116 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054090 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086990 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063132 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050623 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055304 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.051685 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193800
Printed all double excitations greater than 0.049411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9272 %
Double Excitation Contribution : 10.0728 %
||T1||/||T2|| : 2.9879
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 | 18 | | 0.805182 |
| 3 1 | 1 2 | 6 | | -0.449983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.117097 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.083597 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101933 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.123643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.189660
Printed all double excitations greater than 0.063475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0777 %
Double Excitation Contribution : 10.9223 %
||T1||/||T2|| : 2.8558
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 | 18 | | 0.529962 |
| 3 1 | 1 2 | 6 | | 0.731053 |
| 3 1 | 1 3 | 11 | | 0.206430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.097959 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.143940 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.078375 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.070605 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.082669 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.075497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.188762
Printed all double excitations greater than 0.066098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1190441933 3.2393572832
2 0.3466897338 9.4339075492
3 0.3729294467 10.1479264565
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.205050534809828
@@ 3 2 -123.977404994318888
@@ 3 3 -123.951165281490930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3599 %
Double Excitation Contribution (+/-): 0.0899 % / 0.5502 %
||T1||/||T2|| : 12.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963485 |
| 3 1 | 2 3 | 12 | | -0.236847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024261 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017369 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.016427 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.016830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9884 %
Double Excitation Contribution (+/-): 0.4792 % / 2.5324 %
||T1||/||T2|| : 5.6749
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 | 18 | | 0.273270 |
| 3 1 | 1 2 | 6 | | 0.915571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.063389 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065492 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.040533 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.038742 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.037418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7069 %
Double Excitation Contribution (+/-): 0.3341 % / 1.9589 %
||T1||/||T2|| : 6.5276
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 | 18 | | 0.923266 |
| 1 3 | 3 1 | 20 | | 0.225285 |
| 3 1 | 1 2 | 6 | | -0.246620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037747 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.045844 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.053624 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030286
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.2794849005 7.6051710084
2 0.2821247611 7.6770052704
3 0.4253548554 11.5744943962
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.044609827658476
@@ 4 2 -124.041969967023547
@@ 4 3 -123.898739872746461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0232 %
Double Excitation Contribution : 8.9768 %
||T1||/||T2|| : 3.1843
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 | 12 | | 0.666284 |
| 3 2 | 1 1 | 7 | | 0.666284 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.091977 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.074564 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.080331 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.067452 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067452 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.080331 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.074564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6607 %
Double Excitation Contribution : 7.3393 %
||T1||/||T2|| : 3.5532
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 | 12 | | -0.672285 |
| 3 2 | 1 1 | 7 | | 0.672285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064560 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.081827 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064560 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064560 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.081827 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192521
Printed all double excitations greater than 0.054182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9577 %
Double Excitation Contribution : 95.0423 %
||T1||/||T2|| : 0.2284
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 | 12 | | 0.085678 |
| 3 2 | 1 1 | 7 | | 0.085678 |
| 4 1 | 1 3 | 5 | | 0.185618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.911259 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.200875 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.200875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.044532
Printed all double excitations greater than 0.194979
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.2743416724 7.4652166534
2 0.2783085407 7.5731606301
3 0.3925760781 10.6825384916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.049753055724665
@@ 4 2 -124.045786187452521
@@ 4 3 -123.931518650103953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3998 %
Double Excitation Contribution (+/-): 0.7501 % / 1.8500 %
||T1||/||T2|| : 6.1204
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 | 12 | | 0.688791 |
| 3 2 | 1 1 | 7 | | 0.688791 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042508 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042996 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042508 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8051 %
Double Excitation Contribution (+/-): 0.7619 % / 2.4331 %
||T1||/||T2|| : 5.5045
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 | 12 | | -0.687115 |
| 3 2 | 1 1 | 7 | | 0.687115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.055781 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036815 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042696 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042883 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.042696 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.042883 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.036815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6206 %
Double Excitation Contribution (+/-): 3.6667 % / 87.7126 %
||T1||/||T2|| : 0.3071
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 | 12 | | -0.205394 |
| 3 2 | 1 1 | 7 | | 0.205394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.875066 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.206867 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.206867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.058722
Printed all double excitations greater than 0.191185
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3240947281586273
Iter. 1: Coupled cluster CC3 energy : -124.3344152891913410
Iter. 2: Coupled cluster CC3 energy : -124.3334827505855884
Iter. 3: Coupled cluster CC3 energy : -124.3345791416178656
Iter. 4: Coupled cluster CC3 energy : -124.3349315216327682
Iter. 5: Coupled cluster CC3 energy : -124.3349612194503351
Iter. 6: Coupled cluster CC3 energy : -124.3349324383181198
Iter. 7: Coupled cluster CC3 energy : -124.3349343736487072
Iter. 8: Coupled cluster CC3 energy : -124.3349341687712410
Iter. 9: Coupled cluster CC3 energy : -124.3349343110361502
Iter. 10: Coupled cluster CC3 energy : -124.3349343355799306
Iter. 11: Coupled cluster CC3 energy : -124.3349343242288398
Iter. 12: Coupled cluster CC3 energy : -124.3349343337847444
CC3 energy converged to within 0.10D-07 is -124.334934333785
Final 2-norm of the CC vector function: 2.95299711D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3240947282
Total CC3 energy: -124.3349343338
+--------------------------------------------+
! 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: 1937
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= 0.395927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2649142556 7.2086835928
2 0.2796861301 7.6106467454
3 0.3862488620 10.5103661856
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.070020078149270
@@ 1 2 -124.055248203647537
@@ 1 3 -123.948685471746799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2128 %
Double Excitation Contribution : 13.7872 %
||T1||/||T2|| : 2.5006
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 | 34 | | -0.646640 |
| 3 3 | 1 1 | 39 | | 0.646640 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.121383 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.121383 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.128989 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.128989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.185702
Printed all double excitations greater than 0.074262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9057 %
Double Excitation Contribution : 17.0943 %
||T1||/||T2|| : 2.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.365193 |
| 2 2 | 1 1 | 34 | | 0.566379 |
| 3 3 | 1 1 | 39 | | 0.566379 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.110237 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.110237 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.125293 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.229301 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.125293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.182105
Printed all double excitations greater than 0.082690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9492 %
Double Excitation Contribution : 15.0508 %
||T1||/||T2|| : 2.3757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.852448 |
| 2 2 | 1 1 | 34 | | -0.209298 |
| 3 3 | 1 1 | 39 | | -0.209298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.077853 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.094751 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.170579 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.097398 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.170579 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.097398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184336
Printed all double excitations greater than 0.077591
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= 0.386249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265044 7.212211
2 0.279958 7.618033
3 0.386314 10.512130
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.948620657764891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2624 %
Double Excitation Contribution : 13.7376 %
||T1||/||T2|| : 2.5059
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 | 34 | | -0.646833 |
| 3 3 | 1 1 | 39 | | 0.646833 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.121158 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.121158 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.128524 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.128524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.185755
Printed all double excitations greater than 0.074128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0244 %
Double Excitation Contribution : 16.9756 %
||T1||/||T2|| : 2.2115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.365353 |
| 2 2 | 1 1 | 34 | | 0.566855 |
| 3 3 | 1 1 | 39 | | 0.566855 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.109928 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.109928 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.124717 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.227927 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.124717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.182236
Printed all double excitations greater than 0.082403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9802 %
Double Excitation Contribution : 15.0198 %
||T1||/||T2|| : 2.3786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.852222 |
| 2 2 | 1 1 | 34 | | -0.210101 |
| 3 3 | 1 1 | 39 | | -0.210101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.077854 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.094290 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.170431 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.097346 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.170431 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.097346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184369
Printed all double excitations greater than 0.077511
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= 0.279958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266409 7.249371
2 0.282666 7.691743
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= 0.282666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266376 7.248462
2 0.282606 7.690088
Converged root to diff. 0.000061 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.052328773648114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7743 %
Double Excitation Contribution : 13.2257 %
||T1||/||T2|| : 2.5615
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 | 34 | | -0.648879 |
| 3 3 | 1 1 | 39 | | 0.648879 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.118349 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.118349 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.124054 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.124054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.186305
Printed all double excitations greater than 0.072734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1549 %
Double Excitation Contribution : 15.8451 %
||T1||/||T2|| : 2.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.366823 |
| 2 2 | 1 1 | 34 | | 0.571289 |
| 3 3 | 1 1 | 39 | | 0.571289 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.106631 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.106631 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.119174 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.214804 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.119174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.183472
Printed all double excitations greater than 0.079612
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266566 7.253627
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266565 7.253611
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.068369016954023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8463 %
Double Excitation Contribution : 13.1537 %
||T1||/||T2|| : 2.5695
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 | 34 | | -0.649159 |
| 3 3 | 1 1 | 39 | | 0.649159 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.118006 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.118006 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.123401 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.123401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.186383
Printed all double excitations greater than 0.072536
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.281777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2570461905 6.9945826494
2 0.2645632202 7.1991314340
3 0.2771241661 7.5409321566
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.077888143283275
@@ 1 2 -124.070371113538101
@@ 1 3 -124.057810167723048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0185 %
Double Excitation Contribution (+/-): 2.6839 % / 2.2976 %
||T1||/||T2|| : 4.3674
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 | 34 | | 0.676567 |
| 3 3 | 1 1 | 39 | | 0.676567 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061737 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061283 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061737 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061283 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.104443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7123 %
Double Excitation Contribution (+/-): 1.4249 % / 3.8628 %
||T1||/||T2|| : 4.2322
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 | 34 | | -0.677665 |
| 3 3 | 1 1 | 39 | | 0.677665 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.061029 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.063094 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061029 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.063094 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.114829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4597 %
Double Excitation Contribution (+/-): 0.2996 % / 1.2408 %
||T1||/||T2|| : 7.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.944086 |
| 1 1 | 3 3 | 25 | | 0.280369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.026007 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025289 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.033818 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025289 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.033818 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.026124 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.026124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
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= 0.277124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257088 6.995715
2 0.264616 7.200578
3 0.277138 7.541305
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.057796459368276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0277 %
Double Excitation Contribution (+/-): 2.6773 % / 2.2950 %
||T1||/||T2|| : 4.3717
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 | 34 | | 0.676596 |
| 3 3 | 1 1 | 39 | | 0.676596 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061690 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061243 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061690 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061243 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.104249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7222 %
Double Excitation Contribution (+/-): 1.4222 % / 3.8556 %
||T1||/||T2|| : 4.2364
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 | 34 | | -0.677698 |
| 3 3 | 1 1 | 39 | | 0.677698 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.060966 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.063057 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.060966 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.063057 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.114639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4597 %
Double Excitation Contribution (+/-): 0.2996 % / 1.2407 %
||T1||/||T2|| : 7.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.944085 |
| 1 1 | 3 3 | 25 | | 0.280369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.026007 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025289 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.033818 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025289 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.033818 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.026124 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.026124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024822
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= 0.264616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257151 6.997435
2 0.264709 7.203095
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.070225460028709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0550 %
Double Excitation Contribution (+/-): 2.6564 % / 2.2886 %
||T1||/||T2|| : 4.3843
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 | 34 | | 0.676701 |
| 3 3 | 1 1 | 39 | | 0.676701 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061545 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061104 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061545 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061104 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.103590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7510 %
Double Excitation Contribution (+/-): 1.4154 % / 3.8336 %
||T1||/||T2|| : 4.2487
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 | 34 | | -0.677815 |
| 3 3 | 1 1 | 39 | | 0.677815 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.060793 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.062922 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.060793 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.062922 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.114013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045822
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257205 6.998911
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.077729068752305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0714 %
Double Excitation Contribution (+/-): 2.6444 % / 2.2842 %
||T1||/||T2|| : 4.3920
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 | 34 | | 0.676765 |
| 3 3 | 1 1 | 39 | | 0.676765 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.061454 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.061009 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.061454 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.061009 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.103222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044401
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.407483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129676352 5.7951441448
2 0.3729848423 10.1494338470
3 0.3946620248 10.7392999910
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.121966698617186
@@ 2 2 -123.961949491533716
@@ 2 3 -123.940272308944841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1128 %
Double Excitation Contribution : 7.8872 %
||T1||/||T2|| : 3.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.209545 |
| 2 1 | 1 3 | 11 | | 0.918695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101962 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074151 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086927 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064929 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062865 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084621 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191951
Printed all double excitations greater than 0.056168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3319 %
Double Excitation Contribution : 26.6681 %
||T1||/||T2|| : 1.6583
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 | 16 | | 0.493848 |
| 2 1 | 1 2 | 6 | | -0.667173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115201 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184711 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.298944 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.158265 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.117886 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.116558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.171268
Printed all double excitations greater than 0.103282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0707 %
Double Excitation Contribution : 19.9293 %
||T1||/||T2|| : 2.0044
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 | 16 | | 0.732632 |
| 1 2 | 3 1 | 18 | | 0.192555 |
| 2 1 | 1 2 | 6 | | 0.440883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091868 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103344 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.122637 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106062 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.139579 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.153181 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.166096 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.178964
Printed all double excitations greater than 0.089284
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= 0.394662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213017 5.796475
2 0.373210 10.155555
3 0.394806 10.743206
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= 0.394806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213016 5.796459
2 0.373207 10.155485
3 0.394804 10.743160
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.940130448648532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1315 %
Double Excitation Contribution : 7.8685 %
||T1||/||T2|| : 3.4218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.209538 |
| 2 1 | 1 3 | 11 | | 0.918794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101837 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073830 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086967 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064916 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062799 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084328 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5470 %
Double Excitation Contribution : 26.4530 %
||T1||/||T2|| : 1.6674
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 | 16 | | 0.497396 |
| 2 1 | 1 2 | 6 | | -0.666080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114574 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184387 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.296979 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.156586 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.118301 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.115597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.171519
Printed all double excitations greater than 0.102865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1779 %
Double Excitation Contribution : 19.8221 %
||T1||/||T2|| : 2.0112
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 | 16 | | 0.731380 |
| 1 2 | 3 1 | 18 | | 0.192221 |
| 2 1 | 1 2 | 6 | | 0.444002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.092200 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.104169 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121977 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.105357 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.138953 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.152445 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.164576 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.104568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.179084
Printed all double excitations greater than 0.089044
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= 0.373207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213097 5.798669
2 0.373566 10.165245
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= 0.373566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213096 5.798631
2 0.373560 10.165079
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.961374536040566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1618 %
Double Excitation Contribution : 7.8382 %
||T1||/||T2|| : 3.4290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.209526 |
| 2 1 | 1 3 | 11 | | 0.918951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101631 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073302 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087041 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064899 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062701 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.083846 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8928 %
Double Excitation Contribution : 26.1072 %
||T1||/||T2|| : 1.6824
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 | 16 | | 0.503253 |
| 2 1 | 1 2 | 6 | | -0.664161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.113612 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184189 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.293612 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.153813 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.118973 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.113897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.171922
Printed all double excitations greater than 0.102190
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213650 5.813705
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213648 5.813656
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.121286390104686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3600 %
Double Excitation Contribution : 7.6400 %
||T1||/||T2|| : 3.4769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.209381 |
| 2 1 | 1 3 | 11 | | 0.919993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.100271 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069862 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087428 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064796 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062058 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080681 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192208
Printed all double excitations greater than 0.055281
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.372929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201364127 3.2690780843
2 0.3328446155 9.0571627156
3 0.3689097194 10.0385441126
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.214797921057496
@@ 2 2 -124.002089718248996
@@ 2 3 -123.966024614412646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0963 %
Double Excitation Contribution (+/-): 0.1413 % / 0.7624 %
||T1||/||T2|| : 10.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963633 |
| 2 1 | 2 3 | 12 | | -0.229936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023307 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027857 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023432 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2654 %
Double Excitation Contribution (+/-): 2.2124 % / 7.5222 %
||T1||/||T2|| : 3.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.908950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089703 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080609 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.120393 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.143040 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.117804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.190016
Printed all double excitations greater than 0.062401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9765 %
Double Excitation Contribution (+/-): 1.4087 % / 5.6148 %
||T1||/||T2|| : 3.6384
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 | 16 | | 0.927266 |
| 1 2 | 3 1 | 18 | | 0.242655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.074010 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.057503 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.066827 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.067942 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.082564 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.075106 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.078812 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.094588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192849
Printed all double excitations greater than 0.053004
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= 0.368910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120142 3.269230
2 0.332924 9.059325
3 0.368945 10.039502
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.965989408110929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0968 %
Double Excitation Contribution (+/-): 0.1412 % / 0.7621 %
||T1||/||T2|| : 10.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963634 |
| 2 1 | 2 3 | 12 | | -0.229941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023281 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027865 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023418 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3142 %
Double Excitation Contribution (+/-): 2.1964 % / 7.4894 %
||T1||/||T2|| : 3.0536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.909136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089619 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080647 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.119790 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.142457 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.117353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.190068
Printed all double excitations greater than 0.062244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0101 %
Double Excitation Contribution (+/-): 1.3977 % / 5.5922 %
||T1||/||T2|| : 3.6478
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 | 16 | | 0.927359 |
| 1 2 | 3 1 | 18 | | 0.242606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.073930 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.057399 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.066732 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.067853 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.082076 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.074690 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.078756 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.094220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192883
Printed all double excitations greater than 0.052877
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= 0.332924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120201 3.270829
2 0.333571 9.076929
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= 0.333571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120201 3.270823
2 0.333571 9.076939
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 -124.001362941563258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.1398 % / 0.7572 %
||T1||/||T2|| : 10.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963625 |
| 2 1 | 2 3 | 12 | | -0.230100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023058 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027853 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023227 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7506 %
Double Excitation Contribution (+/-): 2.0555 % / 7.1939 %
||T1||/||T2|| : 3.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.911013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089268 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.081393 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.114368 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.137085 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.112547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.190526
Printed all double excitations greater than 0.060826
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120503 3.279057
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120503 3.279055
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 -124.214431283098648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1351 %
Double Excitation Contribution (+/-): 0.1331 % / 0.7318 %
||T1||/||T2|| : 10.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963615 |
| 2 1 | 2 3 | 12 | | -0.230768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021981 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027730 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.022091 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018599
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.407483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129676352 5.7951441448
2 0.3729848423 10.1494338470
3 0.3946620248 10.7392999910
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.121966698617186
@@ 3 2 -123.961949491533716
@@ 3 3 -123.940272308944841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1128 %
Double Excitation Contribution : 7.8872 %
||T1||/||T2|| : 3.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.209545 |
| 3 1 | 1 3 | 11 | | 0.918695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101962 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084621 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086927 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064929 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062865 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.074151 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191951
Printed all double excitations greater than 0.056168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3319 %
Double Excitation Contribution : 26.6681 %
||T1||/||T2|| : 1.6583
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 | 18 | | 0.493848 |
| 3 1 | 1 2 | 6 | | -0.667173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115201 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184711 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.158265 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.298944 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.117886 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.116558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.171268
Printed all double excitations greater than 0.103282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0707 %
Double Excitation Contribution : 19.9293 %
||T1||/||T2|| : 2.0044
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 | 18 | | 0.732632 |
| 1 3 | 3 1 | 20 | | 0.192555 |
| 3 1 | 1 2 | 6 | | 0.440883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091868 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103344 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106062 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.122637 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.139579 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.153181 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104909 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.166096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.178964
Printed all double excitations greater than 0.089284
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= 0.394662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213017 5.796475
2 0.373210 10.155555
3 0.394806 10.743206
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= 0.394806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213016 5.796459
2 0.373207 10.155485
3 0.394804 10.743160
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.940130448648532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1315 %
Double Excitation Contribution : 7.8685 %
||T1||/||T2|| : 3.4218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.209538 |
| 3 1 | 1 3 | 11 | | 0.918794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101837 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084328 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086967 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064916 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062799 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073830 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5470 %
Double Excitation Contribution : 26.4530 %
||T1||/||T2|| : 1.6674
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 | 18 | | 0.497396 |
| 3 1 | 1 2 | 6 | | -0.666080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114574 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184387 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.156586 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.296979 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.118301 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.115597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.171519
Printed all double excitations greater than 0.102865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1779 %
Double Excitation Contribution : 19.8221 %
||T1||/||T2|| : 2.0112
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 | 18 | | 0.731380 |
| 1 3 | 3 1 | 20 | | 0.192221 |
| 3 1 | 1 2 | 6 | | 0.444002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.092200 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.104169 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.105357 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121977 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.138953 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.152445 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.104568 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.164576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.179084
Printed all double excitations greater than 0.089044
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= 0.373207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213097 5.798669
2 0.373566 10.165245
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= 0.373566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213096 5.798631
2 0.373560 10.165079
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.961374536040566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1618 %
Double Excitation Contribution : 7.8382 %
||T1||/||T2|| : 3.4290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.209526 |
| 3 1 | 1 3 | 11 | | 0.918951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.101631 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.083846 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087041 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064899 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062701 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073302 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8928 %
Double Excitation Contribution : 26.1072 %
||T1||/||T2|| : 1.6824
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 | 18 | | 0.503253 |
| 3 1 | 1 2 | 6 | | -0.664161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.113612 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.184189 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.153813 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.293612 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.118973 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.113897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.171922
Printed all double excitations greater than 0.102190
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213650 5.813705
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213648 5.813656
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.121286390104686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3600 %
Double Excitation Contribution : 7.6400 %
||T1||/||T2|| : 3.4769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.209381 |
| 3 1 | 1 3 | 11 | | 0.919993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.100271 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080681 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087428 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064796 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.062058 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.069862 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192208
Printed all double excitations greater than 0.055281
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.372929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201364127 3.2690780843
2 0.3328446155 9.0571627156
3 0.3689097194 10.0385441126
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.214797921057496
@@ 3 2 -124.002089718248996
@@ 3 3 -123.966024614412646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0963 %
Double Excitation Contribution (+/-): 0.1413 % / 0.7624 %
||T1||/||T2|| : 10.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963633 |
| 3 1 | 2 3 | 12 | | -0.229936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027857 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023307 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023432 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2654 %
Double Excitation Contribution (+/-): 2.2124 % / 7.5222 %
||T1||/||T2|| : 3.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.908950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089703 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080609 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143040 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.120393 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.117804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.190016
Printed all double excitations greater than 0.062401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9765 %
Double Excitation Contribution (+/-): 1.4087 % / 5.6148 %
||T1||/||T2|| : 3.6384
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 | 18 | | 0.927266 |
| 1 3 | 3 1 | 20 | | 0.242655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.066827 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.074010 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.075106 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.067942 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.078812 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.082564 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.094588 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.057503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192849
Printed all double excitations greater than 0.053004
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= 0.368910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120142 3.269230
2 0.332924 9.059325
3 0.368945 10.039502
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.965989408110929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0968 %
Double Excitation Contribution (+/-): 0.1412 % / 0.7621 %
||T1||/||T2|| : 10.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963634 |
| 3 1 | 2 3 | 12 | | -0.229941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027865 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023281 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023418 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3142 %
Double Excitation Contribution (+/-): 2.1964 % / 7.4894 %
||T1||/||T2|| : 3.0536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.909136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089619 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.080647 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.142457 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.119790 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.117353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.190068
Printed all double excitations greater than 0.062244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0101 %
Double Excitation Contribution (+/-): 1.3977 % / 5.5922 %
||T1||/||T2|| : 3.6478
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 | 18 | | 0.927359 |
| 1 3 | 3 1 | 20 | | 0.242606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.066732 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.073930 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.074690 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.067853 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.078756 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.082076 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.094220 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.057399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192883
Printed all double excitations greater than 0.052877
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= 0.332924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120201 3.270829
2 0.333571 9.076929
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= 0.333571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120201 3.270823
2 0.333571 9.076939
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 -124.001362941563258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.1398 % / 0.7572 %
||T1||/||T2|| : 10.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963625 |
| 3 1 | 2 3 | 12 | | -0.230100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027853 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023058 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023227 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7506 %
Double Excitation Contribution (+/-): 2.0555 % / 7.1939 %
||T1||/||T2|| : 3.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.911013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.089268 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.081393 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.137085 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.114368 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.112547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.190526
Printed all double excitations greater than 0.060826
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120503 3.279057
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120503 3.279055
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 -124.214431283098648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1351 %
Double Excitation Contribution (+/-): 0.1331 % / 0.7318 %
||T1||/||T2|| : 10.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963615 |
| 3 1 | 2 3 | 12 | | -0.230768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.027730 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021981 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.022091 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018599
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.425355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2644917458 7.1971865155
2 0.2681815089 7.2975900753
3 0.3828617593 10.4181984313
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.070442587977155
@@ 4 2 -124.066752824934312
@@ 4 3 -123.952072574497322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7189 %
Double Excitation Contribution : 17.2811 %
||T1||/||T2|| : 2.1878
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 | 12 | | 0.633364 |
| 3 2 | 1 1 | 7 | | 0.633364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.106751 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.130674 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.119852 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.125072 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.125072 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.119852 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.130674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.181900
Printed all double excitations greater than 0.083141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4635 %
Double Excitation Contribution : 15.5365 %
||T1||/||T2|| : 2.3316
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 | 12 | | -0.640093 |
| 3 2 | 1 1 | 7 | | 0.640093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124303 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.121170 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.124303 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.124303 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.121170 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.124303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.183808
Printed all double excitations greater than 0.078833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9344 %
Double Excitation Contribution : 96.0656 %
||T1||/||T2|| : 0.2024
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 | 12 | | 0.082606 |
| 3 2 | 1 1 | 7 | | 0.082606 |
| 4 1 | 1 3 | 5 | | 0.158366 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.925619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.039671
Printed all double excitations greater than 0.196026
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= 0.382862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265097 7.213664
2 0.268731 7.312546
3 0.383856 10.445254
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= 0.383856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265080 7.213202
2 0.268716 7.312138
3 0.383833 10.444635
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.951101050254479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0289 %
Double Excitation Contribution : 16.9711 %
||T1||/||T2|| : 2.2119
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 | 12 | | 0.634602 |
| 3 2 | 1 1 | 7 | | 0.634602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.106035 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128810 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.118749 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123140 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.123140 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.118749 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.182240
Printed all double excitations greater than 0.082392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7715 %
Double Excitation Contribution : 15.2285 %
||T1||/||T2|| : 2.3594
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 | 12 | | -0.641312 |
| 3 2 | 1 1 | 7 | | 0.641312 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.122249 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.120104 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.122249 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.122249 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.120104 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.122249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.184143
Printed all double excitations greater than 0.078047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9605 %
Double Excitation Contribution : 96.0395 %
||T1||/||T2|| : 0.2031
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 | 12 | | 0.082867 |
| 3 2 | 1 1 | 7 | | 0.082867 |
| 4 1 | 1 3 | 5 | | 0.158965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.925729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.039802
Printed all double excitations greater than 0.195999
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= 0.268716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266545 7.253048
2 0.270052 7.348490
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= 0.270052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266526 7.252543
2 0.270036 7.348046
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.064898599609108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7754 %
Double Excitation Contribution : 16.2246 %
||T1||/||T2|| : 2.2723
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 | 12 | | 0.637577 |
| 3 2 | 1 1 | 7 | | 0.637577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.104405 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124274 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.115945 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118450 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118450 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.115945 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.183058
Printed all double excitations greater than 0.080559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5121 %
Double Excitation Contribution : 14.4879 %
||T1||/||T2|| : 2.4295
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 | 12 | | -0.644233 |
| 3 2 | 1 1 | 7 | | 0.644233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117276 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.117406 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.117276 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.117276 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.117406 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.117276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.184945
Printed all double excitations greater than 0.076126
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266566 7.253643
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.068367835796451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7961 %
Double Excitation Contribution : 16.2039 %
||T1||/||T2|| : 2.2741
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 | 12 | | 0.637657 |
| 3 2 | 1 1 | 7 | | 0.637657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.104343 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124142 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.115899 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118315 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118315 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.115899 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.183080
Printed all double excitations greater than 0.080508
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.392576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634982927 7.1701532800
2 0.2652112287 7.2167646398
3 0.3362608696 9.1501237168
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.071436041133310
@@ 4 2 -124.069723105125505
@@ 4 3 -123.998673464209446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4279 %
Double Excitation Contribution (+/-): 1.4848 % / 4.0873 %
||T1||/||T2|| : 4.1166
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 | 12 | | 0.676532 |
| 3 2 | 1 1 | 7 | | 0.676532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063064 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.062439 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.064654 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057622 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057622 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.062439 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.064654 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194348
Printed all double excitations greater than 0.047210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4073 %
Double Excitation Contribution (+/-): 1.5652 % / 5.0275 %
||T1||/||T2|| : 3.7641
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 | 12 | | -0.673185 |
| 3 2 | 1 1 | 7 | | 0.673185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.078858 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.067489 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.063567 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.064852 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.058922 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.058922 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.063567 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.064852 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.067489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8204 %
Double Excitation Contribution (+/-): 7.9006 % / 81.2791 %
||T1||/||T2|| : 0.3483
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 | 12 | | -0.229109 |
| 3 2 | 1 1 | 7 | | 0.229109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.261502 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.831188 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.189091 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.189091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.065789
Printed all double excitations greater than 0.188870
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= 0.336261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264064 7.185556
2 0.265894 7.235331
3 0.337967 9.196553
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= 0.337967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264040 7.184897
2 0.265868 7.234627
3 0.337917 9.195185
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.997017492747332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5753 %
Double Excitation Contribution (+/-): 1.4528 % / 3.9718 %
||T1||/||T2|| : 4.1754
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 | 12 | | 0.677120 |
| 3 2 | 1 1 | 7 | | 0.677120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.061586 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.061669 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.063885 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.056069 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.056069 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.061669 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.063885 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194500
Printed all double excitations greater than 0.046582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5803 %
Double Excitation Contribution (+/-): 1.5288 % / 4.8909 %
||T1||/||T2|| : 3.8180
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 | 12 | | -0.673872 |
| 3 2 | 1 1 | 7 | | 0.673872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.077520 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066105 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.062744 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.064064 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057428 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.057428 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.062744 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.064064 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.066105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7797 %
Double Excitation Contribution (+/-): 7.7790 % / 81.4413 %
||T1||/||T2|| : 0.3476
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 | 12 | | -0.228711 |
| 3 2 | 1 1 | 7 | | 0.228711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.259422 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.832976 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.189606 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.189606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.065665
Printed all double excitations greater than 0.188913
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= 0.265868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264710 7.203122
2 0.266670 7.256470
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= 0.266670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264717 7.203311
2 0.266661 7.256209
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.068273533756454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7484 %
Double Excitation Contribution (+/-): 1.4151 % / 3.8365 %
||T1||/||T2|| : 4.2476
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 | 12 | | 0.677811 |
| 3 2 | 1 1 | 7 | | 0.677811 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059840 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.060769 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.062961 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054234 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054234 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.060769 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.062961 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194678
Printed all double excitations greater than 0.045833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7807 %
Double Excitation Contribution (+/-): 1.4868 % / 4.7325 %
||T1||/||T2|| : 3.8832
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 | 12 | | -0.674669 |
| 3 2 | 1 1 | 7 | | 0.674669 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.076053 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064476 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.061800 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.063047 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.055691 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.055691 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.061800 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.063047 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.064476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193681
Printed all double excitations greater than 0.049877
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264700 7.202851
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.070234432639950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7484 %
Double Excitation Contribution (+/-): 1.4151 % / 3.8365 %
||T1||/||T2|| : 4.2476
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 | 12 | | 0.677811 |
| 3 2 | 1 1 | 7 | | 0.677811 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059840 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.060769 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.062961 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054234 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054234 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.060769 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.062961 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194678
Printed all double excitations greater than 0.045833
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0459946089
Total MP2 energy: -124.3070663921
Total CC2 energy: -124.3180216154
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2552612 | 6.94601 | 56023.361 | 92.02 |
| ^1A1 | 2 | 0.2614890 | 7.11548 | 57390.197 | 89.38 |
| ^1A1 | 3 | 0.3838093 | 10.44398 | 84236.409 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2447092 | 6.65888 | 53707.464 | 97.00 |
| ^3A1 | 2 | 0.2521108 | 6.86028 | 55331.923 | 96.75 |
| ^3A1 | 3 | 0.2764677 | 7.52307 | 60677.651 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2119858 | 5.76843 | 46525.498 | 95.61 |
| ^1B1 | 2 | 0.3884384 | 10.56995 | 85252.377 | 92.72 |
| ^1B1 | 3 | 0.4050650 | 11.02238 | 88901.487 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1099424 | 2.99169 | 24129.572 | 99.55 |
| ^3B1 | 2 | 0.3414133 | 9.29033 | 74931.555 | 97.39 |
| ^3B1 | 3 | 0.3736029 | 10.16625 | 81996.353 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2119858 | 5.76843 | 46525.498 | 95.61 |
| ^1B2 | 2 | 0.3884384 | 10.56995 | 85252.377 | 92.72 |
| ^1B2 | 3 | 0.4050650 | 11.02238 | 88901.487 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1099424 | 2.99169 | 24129.572 | 99.55 |
| ^3B2 | 2 | 0.3414133 | 9.29033 | 74931.555 | 97.39 |
| ^3B2 | 3 | 0.3736029 | 10.16625 | 81996.353 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2552611 | 6.94601 | 56023.332 | 89.67 |
| ^1A2 | 2 | 0.2571163 | 6.99649 | 56430.514 | 90.46 |
| ^1A2 | 3 | 0.6557177 | 17.84299 | 143913.401 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2521085 | 6.86022 | 55331.410 | 96.75 |
| ^3A2 | 2 | 0.2561389 | 6.96990 | 56216.001 | 96.48 |
| ^3A2 | 3 | 0.6572337 | 17.88424 | 144246.119 | 95.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0627603983
2 ^1A1 -124.0565326358
3 ^1A1 -123.9342122928
1 ^3A1 -124.0733124031
2 ^3A1 -124.0659108227
3 ^3A1 -124.0415538912
1 ^1B1 -124.1060358491
2 ^1B1 -123.9295832010
3 ^1B1 -123.9129566315
1 ^3B1 -124.2080791968
2 ^3B1 -123.9766083259
3 ^3B1 -123.9444187388
1 ^1B2 -124.1060358491
2 ^1B2 -123.9295832010
3 ^1B2 -123.9129566315
1 ^3B2 -124.2080791968
2 ^3B2 -123.9766083259
3 ^3B2 -123.9444187388
1 ^1A2 -124.0627605327
2 ^1A2 -124.0609052748
3 ^1A2 -123.6623039090
1 ^3A2 -124.0659131592
2 ^3A2 -124.0618826679
3 ^3A2 -123.6607879300
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3180216154
Total CCSD energy: -124.3240947282
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2794876 | 7.60525 | 61340.446 | 92.38 |
| ^1A1 | 2 | 0.3071288 | 8.35740 | 67406.990 | 92.97 |
| ^1A1 | 3 | 0.3959272 | 10.77373 | 86895.974 | 90.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2642191 | 7.18977 | 57989.381 | 97.53 |
| ^3A1 | 2 | 0.2743382 | 7.46512 | 60210.280 | 97.40 |
| ^3A1 | 3 | 0.2817769 | 7.66754 | 61842.879 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2151036 | 5.85327 | 47209.784 | 93.90 |
| ^1B1 | 2 | 0.3880435 | 10.55920 | 85165.698 | 89.93 |
| ^1B1 | 3 | 0.4074830 | 11.08818 | 89432.177 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1190442 | 3.23936 | 26127.180 | 99.36 |
| ^3B1 | 2 | 0.3466897 | 9.43391 | 76089.601 | 96.99 |
| ^3B1 | 3 | 0.3729294 | 10.14793 | 81848.552 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2151036 | 5.85327 | 47209.784 | 93.90 |
| ^1B2 | 2 | 0.3880435 | 10.55920 | 85165.698 | 89.93 |
| ^1B2 | 3 | 0.4074830 | 11.08818 | 89432.177 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1190442 | 3.23936 | 26127.180 | 99.36 |
| ^3B2 | 2 | 0.3466897 | 9.43391 | 76089.601 | 96.99 |
| ^3B2 | 3 | 0.3729294 | 10.14793 | 81848.552 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2794849 | 7.60517 | 61339.845 | 91.02 |
| ^1A2 | 2 | 0.2821248 | 7.67701 | 61919.227 | 92.66 |
| ^1A2 | 3 | 0.4253549 | 11.57449 | 93354.599 | 4.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2743417 | 7.46522 | 60211.037 | 97.40 |
| ^3A2 | 2 | 0.2783085 | 7.57316 | 61081.664 | 96.81 |
| ^3A2 | 3 | 0.3925761 | 10.68254 | 86160.489 | 8.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0446070888
2 ^1A1 -124.0169658799
3 ^1A1 -123.9281675365
1 ^3A1 -124.0598756651
2 ^3A1 -124.0497565062
3 ^3A1 -124.0423178362
1 ^1B1 -124.1089911251
2 ^1B1 -123.9360512506
3 ^1B1 -123.9166117428
1 ^3B1 -124.2050505348
2 ^3B1 -123.9774049943
3 ^3B1 -123.9511652815
1 ^1B2 -124.1089911251
2 ^1B2 -123.9360512506
3 ^1B2 -123.9166117428
1 ^3B2 -124.2050505348
2 ^3B2 -123.9774049943
3 ^3B2 -123.9511652815
1 ^1A2 -124.0446098277
2 ^1A2 -124.0419699670
3 ^1A2 -123.8987398727
1 ^3A2 -124.0497530557
2 ^3A2 -124.0457861875
3 ^3A2 -123.9315186501
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3240947282
Total CC3 energy: -124.3349343338
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2665653 | 7.25361 | 58504.324 | 86.85 |
| ^1A1 | 2 | 0.2826056 | 7.69009 | 62024.751 | 84.15 |
| ^1A1 | 3 | 0.3863137 | 10.51213 | 84786.051 | 84.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2572053 | 6.99891 | 56450.030 | 95.07 |
| ^3A1 | 2 | 0.2647089 | 7.20309 | 58096.882 | 94.75 |
| ^3A1 | 3 | 0.2771379 | 7.54131 | 60824.732 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2136479 | 5.81366 | 46890.303 | 92.36 |
| ^1B1 | 2 | 0.3735598 | 10.16508 | 81986.898 | 73.89 |
| ^1B1 | 3 | 0.3948039 | 10.74316 | 86649.436 | 80.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1205031 | 3.27905 | 26447.362 | 99.14 |
| ^3B1 | 2 | 0.3335714 | 9.07694 | 73210.458 | 90.75 |
| ^3B1 | 3 | 0.3689449 | 10.03950 | 80974.051 | 93.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2136479 | 5.81366 | 46890.303 | 92.36 |
| ^1B2 | 2 | 0.3735598 | 10.16508 | 81986.898 | 73.89 |
| ^1B2 | 3 | 0.3948039 | 10.74316 | 86649.436 | 80.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1205031 | 3.27905 | 26447.362 | 99.14 |
| ^3B2 | 2 | 0.3335714 | 9.07694 | 73210.458 | 90.75 |
| ^3B2 | 3 | 0.3689449 | 10.03950 | 80974.051 | 93.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2665665 | 7.25364 | 58504.583 | 83.80 |
| ^1A2 | 2 | 0.2700357 | 7.34805 | 59265.993 | 85.51 |
| ^1A2 | 3 | 0.3838333 | 10.44463 | 84241.668 | 3.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2646999 | 7.20285 | 58094.913 | 94.75 |
| ^3A2 | 2 | 0.2666608 | 7.25621 | 58525.280 | 93.78 |
| ^3A2 | 3 | 0.3379168 | 9.19518 | 74164.173 | 10.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0683690170
2 ^1A1 -124.0523287736
3 ^1A1 -123.9486206578
1 ^3A1 -124.0777290688
2 ^3A1 -124.0702254600
3 ^3A1 -124.0577964594
1 ^1B1 -124.1212863901
2 ^1B1 -123.9613745360
3 ^1B1 -123.9401304486
1 ^3B1 -124.2144312831
2 ^3B1 -124.0013629416
3 ^3B1 -123.9659894081
1 ^1B2 -124.1212863901
2 ^1B2 -123.9613745360
3 ^1B2 -123.9401304486
1 ^3B2 -124.2144312831
2 ^3B2 -124.0013629416
3 ^3B2 -123.9659894081
1 ^1A2 -124.0683678358
2 ^1A2 -124.0648985996
3 ^1A2 -123.9511010503
1 ^3A2 -124.0702344326
2 ^3A2 -124.0682735338
3 ^3A2 -123.9970174927
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 970.725 147.487
Date and time (Linux) : Wed Oct 9 15:41:33 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 11 seconds
Total wall time used in DALTON: 2 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 15:41:33 2019
Host name : nazare064.cluster
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