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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:44:13 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.37757565 Isotope 1
3 : 0.00000000 0.00000000 -1.02242435 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0224243504
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.812233 0.000000 1.000000 0.000000
IC 2.812233 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179707.34 MHz ( 5.994392 cm-1)
@ Nuclear repulsion energy : 19.285714285714 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.33090780 0.84108367 2.80555312
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
-26.387653 -3.002328 -1.323346 -0.491191 -0.179077
-0.105605
Huckel EWMO eigenvalues for symmetry : 2
-0.746151 -0.113849
Huckel EWMO eigenvalues for symmetry : 3
-0.746151 -0.113849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:13 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -105.085442270 2.20D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.923125
@ MULPOP Li 0.52; F -0.52;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.315229028 5.27D-01 -2.30D-01 4 1 1 0
Virial theorem: -V/T = 1.940706
@ MULPOP Li 0.48; F -0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.372081542 2.45D-01 -5.69D-02 4 1 1 0
Virial theorem: -V/T = 1.941707
@ MULPOP Li 0.45; F -0.45;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.401950648 2.50D-01 -2.99D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.949031
@ MULPOP Li 0.35; F -0.35;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.419066804 1.34D-01 -1.71D-02 4 1 1 0
Virial theorem: -V/T = 1.947663
@ MULPOP Li 0.33; F -0.33;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.425964541 1.56D-01 -6.90D-03 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.952254
@ MULPOP Li 0.26; F -0.26;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.432443754 5.40D-02 -6.48D-03 4 1 1 0
Virial theorem: -V/T = 1.952259
@ MULPOP Li 0.20; F -0.20;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.432612521 4.00D-02 -1.69D-04 4 1 1 0
Virial theorem: -V/T = 1.953669
@ MULPOP Li 0.19; F -0.19;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -105.432801617 6.05D-03 -1.89D-04 4 1 1 0
Virial theorem: -V/T = 1.953318
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 10 -105.432817564 2.73D-03 -1.59D-05 4 1 1 0
Virial theorem: -V/T = 1.953518
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 11 -105.432818194 2.82D-04 -6.30D-07 4 1 1 0
Virial theorem: -V/T = 1.953497
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 12 -105.432818211 5.13D-05 -1.74D-08 4 1 1 0
Virial theorem: -V/T = 1.953490
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 13 -105.432818211 1.63D-05 -4.57D-10 4 1 1 0
Virial theorem: -V/T = 1.953490
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 14 -105.432818212 1.28D-06 -1.44D-11 4 1 1 0
Virial theorem: -V/T = 1.953490
@ MULPOP Li 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 15 -105.432818212 3.20D-07 -4.26D-13 4 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -105.432818211501 3.20D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.34156448 -3.03383283 -1.44303882 -0.28421426 0.03840437
0.06766472 0.15604560 0.34720194 0.35721847 0.42083181
0.73450411 1.88798385 2.45942204 3.82310632 4.60886053
7.99251496
2 B1 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694
3.66412756
3 B2 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694
3.66412756
4 A2 0.35721847 3.82310632
E(LUMO) : 0.03840437 au (symmetry 1)
- E(HOMO) : -0.28421426 au (symmetry 1)
------------------------------------------
gap : 0.32261863 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.042 0.010
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.432818211501
@ Nuclear repulsion: 19.285714285714
@ Electronic energy: -124.718532497216
@ Final gradient norm: 0.000000319568
Date and time (Linux) : Wed Oct 9 16:44:13 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0008 -0.8553 0.4518 -0.6961 0.2214 -0.3754 -0.0647
2 Li :s -0.0026 -0.0039 0.0222 -0.5859 -0.0464 -0.4842 0.7184
3 Li :s 0.0002 0.0096 0.0137 -0.2840 -0.6457 1.1853 -1.2740
4 Li :pz -0.0004 -0.0118 -0.0603 0.3965 -0.1640 0.0725 -0.5448
5 Li :pz 0.0001 0.0083 0.0216 -0.2292 0.8468 0.5874 0.4802
6 Li :dxx 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623
7 Li :dyy 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623
8 Li :dzz 0.0005 0.0037 -0.0088 0.0335 0.0607 -0.1130 0.1257
9 F :s -1.0012 0.0006 -0.0121 0.0607 -0.0219 0.0211 -0.0065
10 F :s -0.0084 -0.3724 -0.9641 0.4411 -0.1143 0.0560 -0.0180
11 F :s 0.0045 0.1948 0.0037 -0.2271 0.1669 -0.1660 0.2369
12 F :pz 0.0019 0.2527 -0.1840 -0.9728 0.2979 -0.3765 -0.2856
13 F :pz -0.0014 -0.1440 0.0123 0.1337 -0.0399 0.1063 -0.1452
14 F :dxx 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045
15 F :dyy 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045
16 F :dzz 0.0008 -0.0227 0.0002 0.0154 0.0015 0.0010 -0.0063
Orbital 8 9 10 11 12 13 14
1 Li :s 0.6297 -0.0000 -0.0213 1.4639 -0.8938 -2.4454 -0.0000
2 Li :s 0.8508 -0.0000 0.3404 4.8173 -2.0313 -5.5776 -0.0000
3 Li :s -0.7420 -0.0000 -0.3398 0.1636 -0.0778 0.4698 0.0000
4 Li :pz 1.4107 -0.0000 0.6409 0.6716 0.6964 -0.7177 0.0000
5 Li :pz -0.6998 0.0000 -0.1921 -0.2601 -0.1728 0.2797 -0.0000
6 Li :dxx 0.1052 -0.4993 -0.2268 -1.2757 0.4300 1.0668 0.0466
7 Li :dyy 0.1052 0.4993 -0.2268 -1.2757 0.4300 1.0668 -0.0466
8 Li :dzz 0.0327 0.0000 0.7751 -1.0699 0.8753 1.0926 0.0000
9 F :s -0.0263 -0.0000 0.0509 -0.0197 0.2513 -0.7123 -0.0000
10 F :s -0.4164 -0.0000 0.0894 -0.2249 1.1306 -2.7329 -0.0000
11 F :s -0.4471 0.0000 -0.7555 -0.6883 -1.4765 4.9881 0.0000
12 F :pz 0.2656 -0.0000 -0.3669 0.1538 1.2085 0.3644 -0.0000
13 F :pz -0.2156 0.0000 -0.2914 -0.2408 -2.1898 -1.1334 -0.0000
14 F :dxx -0.0066 -0.0085 0.0151 0.0014 0.0820 -0.0599 -0.5014
15 F :dyy -0.0066 0.0085 0.0151 0.0014 0.0820 -0.0599 0.5014
16 F :dzz -0.0019 0.0000 0.0168 -0.0148 0.0052 -0.2738 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318
2 Li :px 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721
3 Li :dxz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335
4 F :px -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929
5 F :px -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026
6 F :dxz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318
2 Li :py 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721
3 Li :dyz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335
4 F :py -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929
5 F :py -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026
6 F :dyz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9986 -0.0933
2 F :dxy -0.0169 1.0028
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:44:13 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3416
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.0338
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -105.6865416722295663
Iter. 1: Coupled cluster CC2 energy : -105.6837905882991038
Iter. 2: Coupled cluster CC2 energy : -105.6934461257486930
Iter. 3: Coupled cluster CC2 energy : -105.6972104190210473
Iter. 4: Coupled cluster CC2 energy : -105.6972735705566180
Iter. 5: Coupled cluster CC2 energy : -105.6966905332886597
Iter. 6: Coupled cluster CC2 energy : -105.6969928690583629
Iter. 7: Coupled cluster CC2 energy : -105.6970996911385328
Iter. 8: Coupled cluster CC2 energy : -105.6970381721474581
Iter. 9: Coupled cluster CC2 energy : -105.6970257827726982
Iter. 10: Coupled cluster CC2 energy : -105.6970233716469494
Iter. 11: Coupled cluster CC2 energy : -105.6970227147395036
Iter. 12: Coupled cluster CC2 energy : -105.6970231276468866
Iter. 13: Coupled cluster CC2 energy : -105.6970238313826940
Iter. 14: Coupled cluster CC2 energy : -105.6970239758221339
Iter. 15: Coupled cluster CC2 energy : -105.6970239500413271
Iter. 16: Coupled cluster CC2 energy : -105.6970239873805468
Iter. 17: Coupled cluster CC2 energy : -105.6970239810266321
CC2 energy converged to within 0.10D-07 is -105.697023981027
Final 2-norm of the CC vector function: 1.94546973D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4328182115
Total MP2 energy: -105.6865416722
Total CC2 energy: -105.6970239810
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1342053978 3.6519146431
2 0.1657293404 4.5097247570
3 0.2024305495 5.5084154575
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.562818583208227
@@ 1 2 -105.531294640607527
@@ 1 3 -105.494593431555700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8364 %
Double Excitation Contribution : 12.1636 %
||T1||/||T2|| : 2.6872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.803085 |
| 1 1 | 2 2 | 14 | | 0.454260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.208928 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.109221 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.085092 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.075771 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.126411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.187442
Printed all double excitations greater than 0.069753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9188 %
Double Excitation Contribution : 11.0812 %
||T1||/||T2|| : 2.8327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.582160 |
| 1 1 | 2 2 | 14 | | 0.679401 |
| 1 1 | 4 2 | 16 | | 0.250344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.125150 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.225074 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.132666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.188594
Printed all double excitations greater than 0.066577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1231 %
Double Excitation Contribution : 10.8769 %
||T1||/||T2|| : 2.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 15 | | 0.918796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.073719 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.081356 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.165342 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.141464 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.111179 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.068036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.188810
Printed all double excitations greater than 0.065960
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0398532743 1.0844627602
2 0.1403523224 3.8191809709
3 0.1935416171 5.2665353029
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.657170706680859
@@ 1 2 -105.556671658577102
@@ 1 3 -105.503482363949473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3635 %
Double Excitation Contribution (+/-): 0.1006 % / 0.5358 %
||T1||/||T2|| : 12.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.754922 |
| 1 1 | 2 2 | 14 | | -0.358818 |
| 1 1 | 3 2 | 15 | | -0.523621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.038672 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024787 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.023675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1633 %
Double Excitation Contribution (+/-): 0.3127 % / 3.5240 %
||T1||/||T2|| : 5.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.422450 |
| 1 1 | 2 2 | 14 | | 0.870357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.151349 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.046757 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.042478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6383 %
Double Excitation Contribution (+/-): 0.3257 % / 4.0361 %
||T1||/||T2|| : 4.6826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.452675 |
| 1 1 | 2 2 | 14 | | -0.235969 |
| 1 1 | 3 2 | 15 | | 0.826630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.135512 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.097945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041770
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1312740855 3.5721495764
2 0.2587478827 7.0408880493
3 0.4037229514 10.9858603461
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.565749895560671
@@ 2 2 -105.438276098339173
@@ 2 3 -105.293301029582423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0712 %
Double Excitation Contribution : 16.9288 %
||T1||/||T2|| : 2.2152
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 | | 0.884188 |
| 2 1 | 2 2 | 7 | | -0.219338 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.247659 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.233420 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.115935 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.093308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.182287
Printed all double excitations greater than 0.082289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3659 %
Double Excitation Contribution : 13.6341 %
||T1||/||T2|| : 2.5168
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 | | 0.197502 |
| 2 1 | 2 2 | 7 | | 0.904403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.206597 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.156133 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.150612 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.081051 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.087945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185866
Printed all double excitations greater than 0.073849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9062 %
Double Excitation Contribution : 12.0938 %
||T1||/||T2|| : 2.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | 0.932049 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.190928 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.172200 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.111849 |
| 1 1 2 1 | 4 11 1 1 | 14 11 | 254 | -0.072529 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.080080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.187517
Printed all double excitations greater than 0.069552
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323828968 3.6023218667
2 0.2509046839 6.8274637549
3 0.4010099584 10.9120360510
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.564641084262973
@@ 2 2 -105.446119297082262
@@ 2 3 -105.296014022591649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8006 %
Double Excitation Contribution (+/-): 0.3099 % / 3.8895 %
||T1||/||T2|| : 4.7763
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 | | 0.938155 |
| 2 1 | 2 2 | 7 | | -0.277236 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.115649 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.107046 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060412 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.049853 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.042408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6737 %
Double Excitation Contribution (+/-): 0.2530 % / 3.0733 %
||T1||/||T2|| : 5.3911
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 | | 0.234150 |
| 2 1 | 2 2 | 7 | | 0.951984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.091254 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.079788 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.046283 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.043450 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.047744 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.047063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196646
Printed all double excitations greater than 0.036476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0108 %
Double Excitation Contribution (+/-): 0.2491 % / 2.7401 %
||T1||/||T2|| : 5.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | -0.981086 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.092044 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.087648 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.051302 |
| 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | -0.039180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034579
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1312740855 3.5721495764
2 0.2587478827 7.0408880493
3 0.4037229514 10.9858603461
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.565749895560671
@@ 3 2 -105.438276098339173
@@ 3 3 -105.293301029582423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0712 %
Double Excitation Contribution : 16.9288 %
||T1||/||T2|| : 2.2152
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 | | 0.884188 |
| 3 1 | 2 2 | 7 | | -0.219338 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.247659 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.233420 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.115935 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.093308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.182287
Printed all double excitations greater than 0.082289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3659 %
Double Excitation Contribution : 13.6341 %
||T1||/||T2|| : 2.5168
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 | | 0.197502 |
| 3 1 | 2 2 | 7 | | 0.904403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.206597 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.156133 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.150612 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.081051 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.087945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185866
Printed all double excitations greater than 0.073849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9062 %
Double Excitation Contribution : 12.0938 %
||T1||/||T2|| : 2.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | 0.932049 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.190928 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.172200 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.111849 |
| 1 1 3 1 | 2 11 1 1 | 14 11 | 254 | -0.072529 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.080080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.187517
Printed all double excitations greater than 0.069552
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323828968 3.6023218667
2 0.2509046839 6.8274637549
3 0.4010099584 10.9120360510
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.564641084262973
@@ 3 2 -105.446119297082262
@@ 3 3 -105.296014022591649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8006 %
Double Excitation Contribution (+/-): 0.3099 % / 3.8895 %
||T1||/||T2|| : 4.7763
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 | | 0.938155 |
| 3 1 | 2 2 | 7 | | -0.277236 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.115649 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.107046 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060412 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.049853 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.042408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6737 %
Double Excitation Contribution (+/-): 0.2530 % / 3.0733 %
||T1||/||T2|| : 5.3911
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 | | 0.234150 |
| 3 1 | 2 2 | 7 | | 0.951984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.091254 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.079788 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.046283 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.043450 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.047744 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.047063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196646
Printed all double excitations greater than 0.036476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0108 %
Double Excitation Contribution (+/-): 0.2491 % / 2.7401 %
||T1||/||T2|| : 5.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | -0.981086 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.092044 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.087648 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.051302 |
| 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | -0.039180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034579
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no.164
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3643843006 9.9154012026
2 0.5069739258 13.7954622800
3 0.5082555144 13.8303360779
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.332639680468205
@@ 4 2 -105.190050055202732
@@ 4 3 -105.188768466674134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1930 %
Double Excitation Contribution : 12.8070 %
||T1||/||T2|| : 2.6093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.933611 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.207479 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.180224 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.132563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.186754
Printed all double excitations greater than 0.071574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7097 %
Double Excitation Contribution : 16.2903 %
||T1||/||T2|| : 2.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.633326 |
| 3 2 | 1 1 | 5 | | 0.631943 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.161199 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.133290 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.092906 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.161547 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.133588 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.093123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.182986
Printed all double excitations greater than 0.080723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7209 %
Double Excitation Contribution : 16.2791 %
||T1||/||T2|| : 2.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.633016 |
| 3 2 | 1 1 | 5 | | 0.633814 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.161988 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.133952 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.093312 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.161785 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.133788 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.093203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.182998
Printed all double excitations greater than 0.080695
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
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 0.3675572002 10.0017401930
2 0.5065316874 13.7834283614
3 0.5088379388 13.8461846533
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.329466780853821
@@ 4 2 -105.190492293587283
@@ 4 3 -105.188186042225240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8363 %
Double Excitation Contribution (+/-): 0.2628 % / 2.9009 %
||T1||/||T2|| : 5.5325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.983902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.036603 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.099047 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087509 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.057175 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.042500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5295 %
Double Excitation Contribution (+/-): 3.0885 % / 4.3820 %
||T1||/||T2|| : 3.5194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.662706 |
| 3 2 | 1 1 | 5 | | -0.662062 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.073753 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.084259 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.060425 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.069671 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.073822 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.084338 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.060485 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.069740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3902 %
Double Excitation Contribution (+/-): 3.1460 % / 4.4638 %
||T1||/||T2|| : 3.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.665378 |
| 3 2 | 1 1 | 5 | | -0.665925 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.074595 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.085154 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.061146 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.070435 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.074533 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.085084 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | 0.061097 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.070378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055172
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -105.6970239810266321
Iter. 1: Coupled cluster CCSD energy : -105.6683118328962792
Iter. 2: Coupled cluster CCSD energy : -105.6765445023771832
Iter. 3: Coupled cluster CCSD energy : -105.6823065193466391
Iter. 4: Coupled cluster CCSD energy : -105.6844828266110454
Iter. 5: Coupled cluster CCSD energy : -105.6855038745355415
Iter. 6: Coupled cluster CCSD energy : -105.6858898954626937
Iter. 7: Coupled cluster CCSD energy : -105.6859146114771448
Iter. 8: Coupled cluster CCSD energy : -105.6859481660567184
Iter. 9: Coupled cluster CCSD energy : -105.6859535078777981
Iter. 10: Coupled cluster CCSD energy : -105.6859552203482622
Iter. 11: Coupled cluster CCSD energy : -105.6859590202983270
Iter. 12: Coupled cluster CCSD energy : -105.6859610979607851
Iter. 13: Coupled cluster CCSD energy : -105.6859619004154354
Iter. 14: Coupled cluster CCSD energy : -105.6859620250897080
Iter. 15: Coupled cluster CCSD energy : -105.6859621978813379
Iter. 16: Coupled cluster CCSD energy : -105.6859623796298706
Iter. 17: Coupled cluster CCSD energy : -105.6859623580893413
Iter. 18: Coupled cluster CCSD energy : -105.6859623807400794
Iter. 19: Coupled cluster CCSD energy : -105.6859623860391935
CCSD energy converged to within 0.10D-07 is -105.685962386039
Final 2-norm of the CC vector function: 7.51739724D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.6970239810
Total CCSD energy: -105.6859623860
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399466025 3.8081407693
2 0.1640136846 4.4630393886
3 0.2082255685 5.6661059460
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.546015783545769
@@ 1 2 -105.521948701391537
@@ 1 3 -105.477736817568044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5172 %
Double Excitation Contribution : 22.4828 %
||T1||/||T2|| : 1.8568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.797610 |
| 1 1 | 2 2 | 14 | | 0.220291 |
| 1 1 | 3 2 | 15 | | -0.270454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.270891 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.134664 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.308167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.176088
Printed all double excitations greater than 0.094832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3362 %
Double Excitation Contribution : 20.6638 %
||T1||/||T2|| : 1.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.808499 |
| 1 1 | 4 2 | 16 | | 0.266793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.284854 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.192716 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.222009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.178142
Printed all double excitations greater than 0.090915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4897 %
Double Excitation Contribution : 17.5103 %
||T1||/||T2|| : 2.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.319292 |
| 1 1 | 3 2 | 15 | | 0.833862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.108835 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.124786 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.186888 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.162436 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.218474 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.091387 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.093656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.181648
Printed all double excitations greater than 0.083691
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0302061073 0.8219499907
2 0.1452876991 3.9534794021
3 0.2006823168 5.4608436258
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.655756278759540
@@ 1 2 -105.540674686904339
@@ 1 3 -105.485280069270047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4838 %
Double Excitation Contribution (+/-): 0.0611 % / 0.4551 %
||T1||/||T2|| : 13.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.720567 |
| 1 1 | 2 2 | 14 | | -0.396007 |
| 1 1 | 3 2 | 15 | | -0.542127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.022137 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.023866 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.023689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5016 %
Double Excitation Contribution (+/-): 0.0657 % / 5.4327 %
||T1||/||T2|| : 4.1457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.408694 |
| 1 1 | 2 2 | 14 | | 0.860589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.177348 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.104512 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.060724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6818 %
Double Excitation Contribution (+/-): 0.0494 % / 6.2688 %
||T1||/||T2|| : 3.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.497740 |
| 1 1 | 3 2 | 15 | | 0.801000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.194887 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.114305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.193579
Printed all double excitations greater than 0.050272
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1414615074 3.8493634277
2 0.2545472124 6.9265819967
3 0.4005645088 10.8999147488
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.544500878679344
@@ 2 2 -105.431415173622000
@@ 2 3 -105.285397877277134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3368 %
Double Excitation Contribution : 21.6632 %
||T1||/||T2|| : 1.9016
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 | | 0.834190 |
| 2 1 | 2 2 | 7 | | -0.293954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102472 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.271956 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.207743 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.213575 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.095785 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.102924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.177016
Printed all double excitations greater than 0.093088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1327 %
Double Excitation Contribution : 21.8673 %
||T1||/||T2|| : 1.8902
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 | | 0.294615 |
| 2 1 | 2 2 | 7 | | 0.829101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.276268 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.192785 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.231611 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096118 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.096510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.176785
Printed all double excitations greater than 0.093525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3614 %
Double Excitation Contribution : 19.6386 %
||T1||/||T2|| : 2.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | 0.891199 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.271411 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.205588 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.213721 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.107419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.179289
Printed all double excitations greater than 0.088631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372156966 3.7338290386
2 0.2477581379 6.7418418803
3 0.3948008582 10.7430778397
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.548746689482371
@@ 2 2 -105.438204248183396
@@ 2 3 -105.291161527808981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0859 %
Double Excitation Contribution (+/-): 0.0561 % / 5.8580 %
||T1||/||T2|| : 3.9886
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 | | 0.897504 |
| 2 1 | 2 2 | 7 | | -0.366116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.053530 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.139938 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.105766 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.110842 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051524 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.193996
Printed all double excitations greater than 0.048638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1248 %
Double Excitation Contribution (+/-): 0.0485 % / 5.8267 %
||T1||/||T2|| : 4.0026
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 | | 0.352428 |
| 2 1 | 2 2 | 7 | | 0.899971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.138442 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100150 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.107488 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.050481 |
| 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.051849 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.058494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.194036
Printed all double excitations greater than 0.048477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5336 %
Double Excitation Contribution (+/-): 0.0539 % / 5.4125 %
||T1||/||T2|| : 4.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | -0.967385 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.143186 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.108212 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.112050 |
| 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | -0.048937 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | (-) 256 | 0.053857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046761
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1414615074 3.8493634277
2 0.2545472124 6.9265819967
3 0.4005645088 10.8999147488
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.544500878679330
@@ 3 2 -105.431415173622000
@@ 3 3 -105.285397877277134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3368 %
Double Excitation Contribution : 21.6632 %
||T1||/||T2|| : 1.9016
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 | | 0.834190 |
| 3 1 | 2 2 | 7 | | -0.293954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102472 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.271956 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.207743 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.213575 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.095785 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.102924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.177016
Printed all double excitations greater than 0.093088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1327 %
Double Excitation Contribution : 21.8673 %
||T1||/||T2|| : 1.8902
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 | | 0.294615 |
| 3 1 | 2 2 | 7 | | 0.829101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.276268 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.192785 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.231611 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096118 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.096510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.176785
Printed all double excitations greater than 0.093525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3614 %
Double Excitation Contribution : 19.6386 %
||T1||/||T2|| : 2.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | 0.891199 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.271411 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.205588 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.213721 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.107419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.179289
Printed all double excitations greater than 0.088631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372156966 3.7338290386
2 0.2477581379 6.7418418803
3 0.3948008582 10.7430778397
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.548746689482371
@@ 3 2 -105.438204248183396
@@ 3 3 -105.291161527808981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0859 %
Double Excitation Contribution (+/-): 0.0561 % / 5.8580 %
||T1||/||T2|| : 3.9886
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 | | 0.897504 |
| 3 1 | 2 2 | 7 | | -0.366116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.053530 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.139938 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.105766 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.110842 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051524 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.193996
Printed all double excitations greater than 0.048638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1248 %
Double Excitation Contribution (+/-): 0.0485 % / 5.8267 %
||T1||/||T2|| : 4.0026
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 | | 0.352428 |
| 3 1 | 2 2 | 7 | | 0.899971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.138442 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100150 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.107488 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.050481 |
| 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.051849 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.058494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.194036
Printed all double excitations greater than 0.048477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5336 %
Double Excitation Contribution (+/-): 0.0539 % / 5.4125 %
||T1||/||T2|| : 4.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | -0.967385 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.143186 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.108212 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.112050 |
| 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | -0.048937 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | (-) 256 | 0.053857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046761
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3601380790 9.7998556357
2 0.6177945846 16.8110458041
3 0.6209238168 16.8961965441
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.325824307061495
@@ 4 2 -105.068167801448780
@@ 4 3 -105.065038569237132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4461 %
Double Excitation Contribution : 20.5539 %
||T1||/||T2|| : 1.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.891121 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.103451 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.282009 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.206950 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.226674 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.095360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.178265
Printed all double excitations greater than 0.090673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0921 %
Double Excitation Contribution : 9.9079 %
||T1||/||T2|| : 3.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.606691 |
| 2 3 | 2 1 | 11 | | -0.277551 |
| 3 2 | 1 1 | 5 | | 0.606691 |
| 3 2 | 2 1 | 6 | | -0.277551 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.088198 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.075562 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.066425 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.088198 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.075562 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.066425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.189834
Printed all double excitations greater than 0.062954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1569 %
Double Excitation Contribution : 8.8431 %
||T1||/||T2|| : 3.2106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.613245 |
| 2 3 | 2 1 | 11 | | 0.273019 |
| 3 2 | 1 1 | 5 | | 0.613245 |
| 3 2 | 2 1 | 6 | | -0.273019 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.088782 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.076071 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.066799 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.088782 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.076071 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.066799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059475
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3606824465 9.8146686302
2 0.6161277553 16.7656890721
3 0.6212249888 16.9043918501
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.325279939514942
@@ 4 2 -105.069834630732245
@@ 4 3 -105.064737397274271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1909 %
Double Excitation Contribution (+/-): 0.0485 % / 5.7606 %
||T1||/||T2|| : 4.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.970325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.056273 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.149683 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.109898 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.119055 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.052349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3146 %
Double Excitation Contribution (+/-): 0.4834 % / 2.2019 %
||T1||/||T2|| : 6.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.619309 |
| 2 3 | 2 1 | 11 | | 0.305957 |
| 3 2 | 1 1 | 5 | | -0.619310 |
| 3 2 | 2 1 | 6 | | 0.305957 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.046992 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.040349 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.035483 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.046992 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.040349 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.035483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9225 %
Double Excitation Contribution (+/-): 0.5070 % / 2.5705 %
||T1||/||T2|| : 5.6120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.632277 |
| 2 3 | 2 1 | 11 | | -0.280462 |
| 3 2 | 1 1 | 5 | | -0.632276 |
| 3 2 | 2 1 | 6 | | 0.280462 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.047984 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.041253 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.036113 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.047984 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.041253 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.036113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035086
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -105.6859623860391935
Iter. 1: Coupled cluster CC3 energy : -105.6967854098499799
Iter. 2: Coupled cluster CC3 energy : -105.6945886579740517
Iter. 3: Coupled cluster CC3 energy : -105.6951311488715817
Iter. 4: Coupled cluster CC3 energy : -105.6956614123318587
Iter. 5: Coupled cluster CC3 energy : -105.6958283282763773
Iter. 6: Coupled cluster CC3 energy : -105.6958554948312212
Iter. 7: Coupled cluster CC3 energy : -105.6958912898440417
Iter. 8: Coupled cluster CC3 energy : -105.6958988974791822
Iter. 9: Coupled cluster CC3 energy : -105.6958955230226138
Iter. 10: Coupled cluster CC3 energy : -105.6958963022199214
Iter. 11: Coupled cluster CC3 energy : -105.6958959691654769
Iter. 12: Coupled cluster CC3 energy : -105.6958956550785018
Iter. 13: Coupled cluster CC3 energy : -105.6958956836177492
Iter. 14: Coupled cluster CC3 energy : -105.6958956707599242
Iter. 15: Coupled cluster CC3 energy : -105.6958956803031384
CC3 energy converged to within 0.10D-07 is -105.695895680303
Final 2-norm of the CC vector function: 1.10786529D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.6859623860
Total CC3 energy: -105.6958956803
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.208226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1335801509 3.6349008089
2 0.1569747395 4.2714999465
3 0.2053139546 5.5868769023
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.562315529403904
@@ 1 2 -105.538920940850943
@@ 1 3 -105.490581725702697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1318 %
Double Excitation Contribution : 28.8682 %
||T1||/||T2|| : 1.5697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.771473 |
| 1 1 | 3 2 | 15 | | -0.302390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.307285 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190579 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.352413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.168679
Printed all double excitations greater than 0.107458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8791 %
Double Excitation Contribution : 24.1209 %
||T1||/||T2|| : 1.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.820811 |
| 1 1 | 4 2 | 16 | | 0.242060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290786 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.234945 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.251449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.174217
Printed all double excitations greater than 0.098226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0608 %
Double Excitation Contribution : 22.9392 %
||T1||/||T2|| : 1.8329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.313765 |
| 1 1 | 3 2 | 15 | | 0.803673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.142565 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.168561 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.206593 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.177303 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.253053 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.096258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.175569
Printed all double excitations greater than 0.095790
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= 0.205314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133590 3.635171
2 0.156988 4.271860
3 0.205323 5.587131
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.490572377876290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1336 %
Double Excitation Contribution : 28.8664 %
||T1||/||T2|| : 1.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.771503 |
| 1 1 | 3 2 | 15 | | -0.302329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.307302 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190499 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.352410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.168682
Printed all double excitations greater than 0.107455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8835 %
Double Excitation Contribution : 24.1165 %
||T1||/||T2|| : 1.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.820825 |
| 1 1 | 4 2 | 16 | | 0.242069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290791 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.234896 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.251432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.174222
Printed all double excitations greater than 0.098217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0689 %
Double Excitation Contribution : 22.9311 %
||T1||/||T2|| : 1.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.313795 |
| 1 1 | 3 2 | 15 | | 0.803713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.142508 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.168487 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.206575 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.177290 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.253026 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.096242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.175578
Printed all double excitations greater than 0.095773
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= 0.156988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133820 3.641427
2 0.157188 4.277315
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= 0.157188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133819 3.641410
2 0.157188 4.277300
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.538707780968949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2659 %
Double Excitation Contribution : 28.7341 %
||T1||/||T2|| : 1.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.772365 |
| 1 1 | 3 2 | 15 | | -0.301865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.306483 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.189512 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.351668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.168838
Printed all double excitations greater than 0.107208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9808 %
Double Excitation Contribution : 24.0192 %
||T1||/||T2|| : 1.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.821058 |
| 1 1 | 4 2 | 16 | | 0.242526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290647 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.233899 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.250931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.174334
Printed all double excitations greater than 0.098019
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133925 3.644286
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133925 3.644276
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.561970991559349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.3265 %
Double Excitation Contribution : 28.6735 %
||T1||/||T2|| : 1.5772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.772724 |
| 1 1 | 3 2 | 15 | | -0.301794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.306068 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.189344 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.351256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.168910
Printed all double excitations greater than 0.107095
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.200682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0364831556 0.9927571643
2 0.1455595258 3.9608761810
3 0.1992897416 5.4229497287
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.659412524699391
@@ 1 2 -105.550336154537845
@@ 1 3 -105.496605938670925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4173 %
Double Excitation Contribution (+/-): 0.0700 % / 0.5127 %
||T1||/||T2|| : 13.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.717917 |
| 1 1 | 2 2 | 14 | | -0.397523 |
| 1 1 | 3 2 | 15 | | -0.543362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026690 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024943 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7816 %
Double Excitation Contribution (+/-): 0.0874 % / 8.1310 %
||T1||/||T2|| : 3.3418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.395951 |
| 1 1 | 2 2 | 14 | | 0.853248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.223304 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.059192 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.127688 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191605
Printed all double excitations greater than 0.057336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8370 %
Double Excitation Contribution (+/-): 0.0733 % / 9.0897 %
||T1||/||T2|| : 3.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.481229 |
| 1 1 | 2 2 | 14 | | -0.204875 |
| 1 1 | 3 2 | 15 | | 0.789482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.240082 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.142118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190617
Printed all double excitations greater than 0.060541
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= 0.199290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036482 0.992732
2 0.145553 3.960703
3 0.199283 5.422757
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.496613031900267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4173 %
Double Excitation Contribution (+/-): 0.0700 % / 0.5127 %
||T1||/||T2|| : 13.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.717924 |
| 1 1 | 2 2 | 14 | | -0.397514 |
| 1 1 | 3 2 | 15 | | -0.543360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026693 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024943 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7816 %
Double Excitation Contribution (+/-): 0.0874 % / 8.1310 %
||T1||/||T2|| : 3.3418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.395940 |
| 1 1 | 2 2 | 14 | | 0.853254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.223304 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.059194 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.127687 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191605
Printed all double excitations greater than 0.057335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8370 %
Double Excitation Contribution (+/-): 0.0733 % / 9.0897 %
||T1||/||T2|| : 3.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.481219 |
| 1 1 | 2 2 | 14 | | -0.204878 |
| 1 1 | 3 2 | 15 | | 0.789487 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.240082 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.142119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.190617
Printed all double excitations greater than 0.060541
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= 0.145553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036487 0.992857
2 0.145650 3.963336
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.550245741266380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4194 %
Double Excitation Contribution (+/-): 0.0697 % / 0.5109 %
||T1||/||T2|| : 13.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.718032 |
| 1 1 | 2 2 | 14 | | -0.397420 |
| 1 1 | 3 2 | 15 | | -0.543330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026519 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024932 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8753 %
Double Excitation Contribution (+/-): 0.0861 % / 8.0386 %
||T1||/||T2|| : 3.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.396432 |
| 1 1 | 2 2 | 14 | | 0.853536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.221855 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.058834 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.126932 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191703
Printed all double excitations greater than 0.057008
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036493 0.993014
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.659403071947793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4234 %
Double Excitation Contribution (+/-): 0.0688 % / 0.5078 %
||T1||/||T2|| : 13.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.718229 |
| 1 1 | 2 2 | 14 | | -0.397169 |
| 1 1 | 3 2 | 15 | | -0.543325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026274 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024878 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015187
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.400565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1385218931 3.7693724548
2 0.2521706709 6.8619130113
3 0.3988808435 10.8540998856
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.557373787196298
@@ 2 2 -105.443725009441408
@@ 2 3 -105.297014836833952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1927 %
Double Excitation Contribution : 29.8073 %
||T1||/||T2|| : 1.5346
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 | | 0.787333 |
| 2 1 | 2 2 | 7 | | -0.284942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119680 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330688 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.246988 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.256776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.167562
Printed all double excitations greater than 0.109192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0001 %
Double Excitation Contribution : 28.9999 %
||T1||/||T2|| : 1.5647
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 | | 0.278824 |
| 2 1 | 2 2 | 7 | | 0.790928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325417 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221638 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263880 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.113281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.168523
Printed all double excitations greater than 0.107703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1752 %
Double Excitation Contribution : 25.8248 %
||T1||/||T2|| : 1.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | 0.854459 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317778 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.243814 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.108768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.172250
Printed all double excitations greater than 0.101636
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= 0.398881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138532 3.769654
2 0.252179 6.862130
3 0.398888 10.854288
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.297007906517166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1929 %
Double Excitation Contribution : 29.8071 %
||T1||/||T2|| : 1.5346
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 | | 0.787331 |
| 2 1 | 2 2 | 7 | | -0.284950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119682 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330686 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.246987 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.256775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.167562
Printed all double excitations greater than 0.109192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0001 %
Double Excitation Contribution : 28.9999 %
||T1||/||T2|| : 1.5647
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 | | 0.278829 |
| 2 1 | 2 2 | 7 | | 0.790927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325416 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221637 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263879 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.113284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.168523
Printed all double excitations greater than 0.107703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1751 %
Double Excitation Contribution : 25.8249 %
||T1||/||T2|| : 1.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | 0.854460 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317779 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.243814 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.108768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.172250
Printed all double excitations greater than 0.101636
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= 0.252179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139017 3.782851
2 0.252564 6.872621
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= 0.252564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139015 3.782798
2 0.252563 6.872579
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.443333035454089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9290 %
Double Excitation Contribution : 29.0710 %
||T1||/||T2|| : 1.5620
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 | | 0.791614 |
| 2 1 | 2 2 | 7 | | -0.285969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.118585 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.325493 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.243578 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.253273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.168439
Printed all double excitations greater than 0.107835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5779 %
Double Excitation Contribution : 28.4221 %
||T1||/||T2|| : 1.5869
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 | | 0.280896 |
| 2 1 | 2 2 | 7 | | 0.793795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.321768 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.219549 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.261841 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.110762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.169207
Printed all double excitations greater than 0.106625
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139342 3.791686
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139340 3.791647
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.556555196046347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.3994 %
Double Excitation Contribution : 28.6006 %
||T1||/||T2|| : 1.5800
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 | | 0.794381 |
| 2 1 | 2 2 | 7 | | -0.286499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.117794 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.322193 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.241394 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.251005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.168996
Printed all double excitations greater than 0.106959
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1359193500 3.6985536533
2 0.2467870833 6.7154181414
3 0.3934929702 10.7074883959
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.559976330344966
@@ 2 2 -105.449108597013776
@@ 2 3 -105.302402710106222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7996 %
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
||T1||/||T2|| : 3.1415
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 | | 0.883049 |
| 2 1 | 2 2 | 7 | | -0.356412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068346 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.181342 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.134510 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.141392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3019 %
Double Excitation Contribution (+/-): 0.0664 % / 8.6317 %
||T1||/||T2|| : 3.2399
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 | | 0.336314 |
| 2 1 | 2 2 | 7 | | 0.890799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173424 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121767 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133319 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.074887 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.060441 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8866 %
Double Excitation Contribution (+/-): 0.0701 % / 8.0432 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | -0.950769 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.130794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.393493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135912 3.698341
2 0.246781 6.715254
3 0.393490 10.707397
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.302406080967728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7996 %
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
||T1||/||T2|| : 3.1415
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 | | 0.883055 |
| 2 1 | 2 2 | 7 | | -0.356399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068344 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.181343 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.134511 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.141393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3020 %
Double Excitation Contribution (+/-): 0.0664 % / 8.6316 %
||T1||/||T2|| : 3.2399
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 | | 0.336296 |
| 2 1 | 2 2 | 7 | | 0.890805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173425 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121768 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133320 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.074883 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.060438 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8867 %
Double Excitation Contribution (+/-): 0.0701 % / 8.0431 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | -0.950768 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.130793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.246781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136307 3.709093
2 0.247121 6.724514
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= 0.247121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136308 3.709140
2 0.247123 6.724550
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.448773012591090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1297 %
Double Excitation Contribution (+/-): 0.0772 % / 8.7931 %
||T1||/||T2|| : 3.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884540 |
| 2 1 | 2 2 | 7 | | -0.357327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.067143 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.177462 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.131851 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.138702 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.059609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190924
Printed all double excitations greater than 0.059566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5529 %
Double Excitation Contribution (+/-): 0.0631 % / 8.3840 %
||T1||/||T2|| : 3.2922
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 | | 0.338211 |
| 2 1 | 2 2 | 7 | | 0.891451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.170723 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.120126 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.131412 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.073198 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.059110 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.059043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058128
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136558 3.715923
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136559 3.715953
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.559336900420107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3327 %
Double Excitation Contribution (+/-): 0.0746 % / 8.5927 %
||T1||/||T2|| : 3.2462
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 | | 0.885491 |
| 2 1 | 2 2 | 7 | | -0.357798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.066364 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.175062 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.130188 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.137021 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.059483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058880
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.400565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1385218931 3.7693724548
2 0.2521706709 6.8619130113
3 0.3988808435 10.8540998856
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.557373787196298
@@ 3 2 -105.443725009441408
@@ 3 3 -105.297014836833952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1927 %
Double Excitation Contribution : 29.8073 %
||T1||/||T2|| : 1.5346
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 | | 0.787333 |
| 3 1 | 2 2 | 7 | | -0.284942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119680 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330688 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.246988 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.256776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.167562
Printed all double excitations greater than 0.109192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0001 %
Double Excitation Contribution : 28.9999 %
||T1||/||T2|| : 1.5647
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 | | 0.278824 |
| 3 1 | 2 2 | 7 | | 0.790928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325417 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221638 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263880 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.113281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.168523
Printed all double excitations greater than 0.107703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1752 %
Double Excitation Contribution : 25.8248 %
||T1||/||T2|| : 1.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | 0.854459 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317778 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.243814 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.108768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.172250
Printed all double excitations greater than 0.101636
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= 0.398881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138532 3.769654
2 0.252179 6.862130
3 0.398888 10.854288
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.297007906517166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1929 %
Double Excitation Contribution : 29.8071 %
||T1||/||T2|| : 1.5346
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 | | 0.787331 |
| 3 1 | 2 2 | 7 | | -0.284950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119682 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330686 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.246987 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.256775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.167562
Printed all double excitations greater than 0.109192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0001 %
Double Excitation Contribution : 28.9999 %
||T1||/||T2|| : 1.5647
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 | | 0.278829 |
| 3 1 | 2 2 | 7 | | 0.790927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325416 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221637 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263879 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.113284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.168523
Printed all double excitations greater than 0.107703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1751 %
Double Excitation Contribution : 25.8249 %
||T1||/||T2|| : 1.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | 0.854460 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317779 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.243814 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.108768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.172250
Printed all double excitations greater than 0.101636
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= 0.252179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139017 3.782851
2 0.252564 6.872621
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= 0.252564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139015 3.782798
2 0.252563 6.872579
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.443333035454103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9290 %
Double Excitation Contribution : 29.0710 %
||T1||/||T2|| : 1.5620
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 | | 0.791614 |
| 3 1 | 2 2 | 7 | | -0.285969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.118585 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.325493 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.243578 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.253273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.168439
Printed all double excitations greater than 0.107835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5779 %
Double Excitation Contribution : 28.4221 %
||T1||/||T2|| : 1.5869
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 | | 0.280896 |
| 3 1 | 2 2 | 7 | | 0.793795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.321768 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.219549 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.261841 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.110762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.169207
Printed all double excitations greater than 0.106625
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139342 3.791686
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139340 3.791647
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.556555196046347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.3994 %
Double Excitation Contribution : 28.6006 %
||T1||/||T2|| : 1.5800
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 | | 0.794381 |
| 3 1 | 2 2 | 7 | | -0.286499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.117794 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.322193 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.241394 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.251005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.168996
Printed all double excitations greater than 0.106959
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1359193500 3.6985536533
2 0.2467870833 6.7154181414
3 0.3934929702 10.7074883959
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.559976330344966
@@ 3 2 -105.449108597013776
@@ 3 3 -105.302402710106222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7996 %
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
||T1||/||T2|| : 3.1415
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 | | 0.883049 |
| 3 1 | 2 2 | 7 | | -0.356412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068346 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.181342 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.134510 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.141392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3019 %
Double Excitation Contribution (+/-): 0.0664 % / 8.6317 %
||T1||/||T2|| : 3.2399
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 | | 0.336314 |
| 3 1 | 2 2 | 7 | | 0.890799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173424 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121767 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133319 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.074887 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.060441 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8866 %
Double Excitation Contribution (+/-): 0.0701 % / 8.0432 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | -0.950769 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.130794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.393493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135912 3.698341
2 0.246781 6.715254
3 0.393490 10.707397
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.302406080967728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7996 %
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
||T1||/||T2|| : 3.1415
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 | | 0.883055 |
| 3 1 | 2 2 | 7 | | -0.356399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068344 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.181343 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.134511 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.141393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3020 %
Double Excitation Contribution (+/-): 0.0664 % / 8.6316 %
||T1||/||T2|| : 3.2399
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 | | 0.336296 |
| 3 1 | 2 2 | 7 | | 0.890805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173425 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121768 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133320 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.074883 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.060438 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8867 %
Double Excitation Contribution (+/-): 0.0701 % / 8.0431 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | -0.950768 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.130793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.246781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136307 3.709093
2 0.247121 6.724514
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= 0.247121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136308 3.709140
2 0.247123 6.724550
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.448773012591090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1297 %
Double Excitation Contribution (+/-): 0.0772 % / 8.7931 %
||T1||/||T2|| : 3.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884540 |
| 3 1 | 2 2 | 7 | | -0.357327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.067143 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.177462 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.131851 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.138702 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.059609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190924
Printed all double excitations greater than 0.059566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5529 %
Double Excitation Contribution (+/-): 0.0631 % / 8.3840 %
||T1||/||T2|| : 3.2922
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 | | 0.338211 |
| 3 1 | 2 2 | 7 | | 0.891451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.170723 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.120126 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.131412 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.073198 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.059110 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.059043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058128
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136558 3.715923
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136559 3.715953
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.559336900420107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3327 %
Double Excitation Contribution (+/-): 0.0746 % / 8.5927 %
||T1||/||T2|| : 3.2462
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 | | 0.885491 |
| 3 1 | 2 2 | 7 | | -0.357798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.066364 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.175062 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.130188 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.137021 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.059483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058880
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.620924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3583383296 9.7508819650
2 0.5473827464 14.8950422210
3 0.5919749963 16.1084590673
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.337557350661243
@@ 4 2 -105.148512933947430
@@ 4 3 -105.103920683991944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8510 %
Double Excitation Contribution : 28.1490 %
||T1||/||T2|| : 1.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.847456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107578 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.342762 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.244520 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.265767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.169530
Printed all double excitations greater than 0.106111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9723 %
Double Excitation Contribution : 96.0277 %
||T1||/||T2|| : 0.2034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.109867 |
| 2 3 | 2 1 | 11 | | -0.050984 |
| 3 2 | 1 1 | 5 | | 0.109867 |
| 3 2 | 2 1 | 6 | | -0.050984 |
| 4 1 | 1 2 | 3 | | 0.101073 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.549214 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.462191 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.462191 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.303850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.039861
Printed all double excitations greater than 0.195987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1725 %
Double Excitation Contribution : 26.8275 %
||T1||/||T2|| : 1.6515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.565285 |
| 2 3 | 2 1 | 11 | | -0.209843 |
| 3 2 | 1 1 | 5 | | 0.565285 |
| 3 2 | 2 1 | 6 | | -0.209843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.108310 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.218484 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.149989 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.134765 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.218484 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.149989 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.134765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.171082
Printed all double excitations greater than 0.103590
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= 0.591975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358420 9.753096
2 0.550107 14.969176
3 0.593371 16.146442
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= 0.593371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358413 9.752912
2 0.549977 14.965646
3 0.593316 16.144958
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.102579382956733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9877 %
Double Excitation Contribution : 28.0123 %
||T1||/||T2|| : 1.6031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.848262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107589 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.341698 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.243885 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.265197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.169691
Printed all double excitations greater than 0.105853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2595 %
Double Excitation Contribution : 95.7405 %
||T1||/||T2|| : 0.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.114775 |
| 2 3 | 2 1 | 11 | | -0.053397 |
| 3 2 | 1 1 | 5 | | 0.114775 |
| 3 2 | 2 1 | 6 | | -0.053397 |
| 4 1 | 1 2 | 3 | | 0.101780 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.543425 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.461836 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.461836 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.306996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.041277
Printed all double excitations greater than 0.195694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7265 %
Double Excitation Contribution : 26.2735 %
||T1||/||T2|| : 1.6751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.566664 |
| 2 3 | 2 1 | 11 | | -0.212354 |
| 3 2 | 1 1 | 5 | | 0.566664 |
| 3 2 | 2 1 | 6 | | -0.212354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.110811 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.212182 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.146695 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.132005 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.212182 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.146695 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.132005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.171728
Printed all double excitations greater than 0.102515
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= 0.549977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358532 9.756164
2 0.553868 15.071517
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= 0.553868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358520 9.755826
2 0.553528 15.062275
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= 0.553528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358522 9.755868
2 0.553558 15.063075
Converged root to diff. -0.000029 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.142337847871147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1640 %
Double Excitation Contribution : 27.8360 %
||T1||/||T2|| : 1.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.849300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107589 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.340327 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.243072 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.264434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.169899
Printed all double excitations greater than 0.105520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7403 %
Double Excitation Contribution : 95.2597 %
||T1||/||T2|| : 0.2231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.122740 |
| 2 3 | 2 1 | 11 | | -0.057197 |
| 3 2 | 1 1 | 5 | | 0.122740 |
| 3 2 | 2 1 | 6 | | -0.057197 |
| 4 1 | 1 2 | 3 | | 0.102515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.535830 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.460956 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.460956 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.310675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.043544
Printed all double excitations greater than 0.195202
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358987 9.768523
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358985 9.768476
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.336910795394132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9260 %
Double Excitation Contribution : 27.0740 %
||T1||/||T2|| : 1.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.853772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107557 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.334427 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.239508 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.261082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.170793
Printed all double excitations greater than 0.104065
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.621225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3599238948 9.7940273884
2 0.5481278264 14.9153168811
3 0.5880734025 16.0022913000
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.335971785478080
@@ 4 2 -105.147767853874896
@@ 4 3 -105.107822277770964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0197 %
Double Excitation Contribution (+/-): 0.0702 % / 8.9100 %
||T1||/||T2|| : 3.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.953853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060117 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.193461 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.138481 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.150091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190809
Printed all double excitations greater than 0.059934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9993 %
Double Excitation Contribution (+/-): 0.7127 % / 88.2881 %
||T1||/||T2|| : 0.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.213129 |
| 2 3 | 2 1 | 11 | | 0.096037 |
| 3 2 | 1 1 | 5 | | 0.213129 |
| 3 2 | 2 1 | 6 | | -0.096037 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.588229 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.457567 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.457567 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.267036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.066330
Printed all double excitations greater than 0.188680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3646 %
Double Excitation Contribution (+/-): 4.1003 % / 7.5351 %
||T1||/||T2|| : 2.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.614170 |
| 2 3 | 2 1 | 11 | | 0.245968 |
| 3 2 | 1 1 | 5 | | -0.614170 |
| 3 2 | 2 1 | 6 | | 0.245968 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.100619 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.121713 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.084753 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.075314 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.100619 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.121713 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.084753 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.075314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188005
Printed all double excitations greater than 0.068221
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= 0.588073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360003 9.796178
2 0.551499 15.007042
3 0.589551 16.042510
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= 0.589551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360011 9.796385
2 0.551354 15.003113
3 0.589499 16.041090
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.106396451338114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0940 %
Double Excitation Contribution (+/-): 0.0691 % / 8.8369 %
||T1||/||T2|| : 3.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.954242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060094 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.192502 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.137878 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.149507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2255 %
Double Excitation Contribution (+/-): 0.7349 % / 87.0396 %
||T1||/||T2|| : 0.3732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.224586 |
| 2 3 | 2 1 | 11 | | 0.101438 |
| 3 2 | 1 1 | 5 | | 0.224586 |
| 3 2 | 2 1 | 6 | | -0.101438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.579050 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.455573 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.455573 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.269182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.069930
Printed all double excitations greater than 0.187376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0017 %
Double Excitation Contribution (+/-): 3.7587 % / 7.2396 %
||T1||/||T2|| : 2.8447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.615309 |
| 2 3 | 2 1 | 11 | | 0.249157 |
| 3 2 | 1 1 | 5 | | -0.615309 |
| 3 2 | 2 1 | 6 | | 0.249157 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.095442 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.117945 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.082795 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.073702 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.095442 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.117945 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.082795 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.073702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.188681
Printed all double excitations greater than 0.066327
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= 0.551354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360092 9.798604
2 0.555052 15.103724
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= 0.555052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360111 9.799106
2 0.554705 15.094294
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= 0.554705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360109 9.799059
2 0.554733 15.095040
Converged root to diff. -0.000027 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.141163139945348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1726 %
Double Excitation Contribution (+/-): 0.0680 % / 8.7594 %
||T1||/||T2|| : 3.2138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.954654 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060065 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.191503 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.137240 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.148856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190969
Printed all double excitations greater than 0.059422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6158 %
Double Excitation Contribution (+/-): 0.7581 % / 85.6261 %
||T1||/||T2|| : 0.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.237040 |
| 2 3 | 2 1 | 11 | | 0.106939 |
| 3 2 | 1 1 | 5 | | 0.237040 |
| 3 2 | 2 1 | 6 | | -0.106939 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.569485 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.453019 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.453019 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.270691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.073799
Printed all double excitations greater than 0.185886
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360504 9.809805
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360505 9.809848
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.335390375426670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5201 %
Double Excitation Contribution (+/-): 0.0636 % / 8.4163 %
||T1||/||T2|| : 3.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.956471 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.059909 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.187054 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.134370 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.145918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.191332
Printed all double excitations greater than 0.058241
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.4328182115
Total MP2 energy: -105.6865416722
Total CC2 energy: -105.6970239810
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1342054 | 3.65191 | 29454.680 | 87.84 |
| ^1A1 | 2 | 0.1657293 | 4.50972 | 36373.386 | 88.92 |
| ^1A1 | 3 | 0.2024305 | 5.50842 | 44428.370 | 89.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0398533 | 1.08446 | 8746.783 | 99.36 |
| ^3A1 | 2 | 0.1403523 | 3.81918 | 30803.774 | 96.16 |
| ^3A1 | 3 | 0.1935416 | 5.26654 | 42477.475 | 95.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1312741 | 3.57215 | 28811.331 | 83.07 |
| ^1B1 | 2 | 0.2587479 | 7.04089 | 56788.596 | 86.37 |
| ^1B1 | 3 | 0.4037230 | 10.98586 | 88606.945 | 87.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1323829 | 3.60232 | 29054.687 | 95.80 |
| ^3B1 | 2 | 0.2509047 | 6.82746 | 55067.213 | 96.67 |
| ^3B1 | 3 | 0.4010100 | 10.91204 | 88011.512 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1312741 | 3.57215 | 28811.331 | 83.07 |
| ^1B2 | 2 | 0.2587479 | 7.04089 | 56788.596 | 86.37 |
| ^1B2 | 3 | 0.4037230 | 10.98586 | 88606.945 | 87.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1323829 | 3.60232 | 29054.687 | 95.80 |
| ^3B2 | 2 | 0.2509047 | 6.82746 | 55067.213 | 96.67 |
| ^3B2 | 3 | 0.4010100 | 10.91204 | 88011.512 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3643843 | 9.91540 | 79973.109 | 87.19 |
| ^1A2 | 2 | 0.5069739 | 13.79546 | 111267.914 | 83.71 |
| ^1A2 | 3 | 0.5082555 | 13.83034 | 111549.191 | 83.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3675572 | 10.00174 | 80669.480 | 96.84 |
| ^3A2 | 2 | 0.5065317 | 13.78343 | 111170.854 | 92.53 |
| ^3A2 | 3 | 0.5088379 | 13.84618 | 111677.018 | 92.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5628185832
2 ^1A1 -105.5312946406
3 ^1A1 -105.4945934316
1 ^3A1 -105.6571707067
2 ^3A1 -105.5566716586
3 ^3A1 -105.5034823639
1 ^1B1 -105.5657498956
2 ^1B1 -105.4382760983
3 ^1B1 -105.2933010296
1 ^3B1 -105.5646410843
2 ^3B1 -105.4461192971
3 ^3B1 -105.2960140226
1 ^1B2 -105.5657498956
2 ^1B2 -105.4382760983
3 ^1B2 -105.2933010296
1 ^3B2 -105.5646410843
2 ^3B2 -105.4461192971
3 ^3B2 -105.2960140226
1 ^1A2 -105.3326396805
2 ^1A2 -105.1900500552
3 ^1A2 -105.1887684667
1 ^3A2 -105.3294667809
2 ^3A2 -105.1904922936
3 ^3A2 -105.1881860422
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.6970239810
Total CCSD energy: -105.6859623860
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1399466 | 3.80814 | 30714.729 | 77.52 |
| ^1A1 | 2 | 0.1640137 | 4.46304 | 35996.843 | 79.34 |
| ^1A1 | 3 | 0.2082256 | 5.66611 | 45700.229 | 82.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0302061 | 0.82195 | 6629.474 | 99.48 |
| ^3A1 | 2 | 0.1452877 | 3.95348 | 31886.964 | 94.50 |
| ^3A1 | 3 | 0.2006823 | 5.46084 | 44044.677 | 93.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1414615 | 3.84936 | 31047.212 | 78.34 |
| ^1B1 | 2 | 0.2545472 | 6.92658 | 55866.655 | 78.13 |
| ^1B1 | 3 | 0.4005645 | 10.89991 | 87913.747 | 80.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1372157 | 3.73383 | 30115.364 | 94.09 |
| ^3B1 | 2 | 0.2477581 | 6.74184 | 54376.625 | 94.12 |
| ^3B1 | 3 | 0.3948009 | 10.74308 | 86648.772 | 94.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1414615 | 3.84936 | 31047.212 | 78.34 |
| ^1B2 | 2 | 0.2545472 | 6.92658 | 55866.655 | 78.13 |
| ^1B2 | 3 | 0.4005645 | 10.89991 | 87913.747 | 80.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1372157 | 3.73383 | 30115.364 | 94.09 |
| ^3B2 | 2 | 0.2477581 | 6.74184 | 54376.625 | 94.12 |
| ^3B2 | 3 | 0.3948009 | 10.74308 | 86648.772 | 94.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3601381 | 9.79986 | 79041.171 | 79.45 |
| ^1A2 | 2 | 0.6177946 | 16.81105 | 135590.237 | 90.09 |
| ^1A2 | 3 | 0.6209238 | 16.89620 | 136277.025 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3606824 | 9.81467 | 79160.646 | 94.19 |
| ^3A2 | 2 | 0.6161278 | 16.76569 | 135224.411 | 97.31 |
| ^3A2 | 3 | 0.6212250 | 16.90439 | 136343.124 | 96.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5460157835
2 ^1A1 -105.5219487014
3 ^1A1 -105.4777368176
1 ^3A1 -105.6557562788
2 ^3A1 -105.5406746869
3 ^3A1 -105.4852800693
1 ^1B1 -105.5445008787
2 ^1B1 -105.4314151736
3 ^1B1 -105.2853978773
1 ^3B1 -105.5487466895
2 ^3B1 -105.4382042482
3 ^3B1 -105.2911615278
1 ^1B2 -105.5445008787
2 ^1B2 -105.4314151736
3 ^1B2 -105.2853978773
1 ^3B2 -105.5487466895
2 ^3B2 -105.4382042482
3 ^3B2 -105.2911615278
1 ^1A2 -105.3258243071
2 ^1A2 -105.0681678014
3 ^1A2 -105.0650385692
1 ^3A2 -105.3252799395
2 ^3A2 -105.0698346307
3 ^3A2 -105.0647373973
Total SCF energy: -105.4328182115
Total RSTAR energy: -105.6859623860
Total CC3 energy: -105.6958956803
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1339247 | 3.64428 | 29393.071 | 71.33 |
| ^1A1 | 2 | 0.1571879 | 4.27730 | 34498.756 | 75.98 |
| ^1A1 | 3 | 0.2053233 | 5.58713 | 45063.256 | 77.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0364926 | 0.99301 | 8009.202 | 99.42 |
| ^3A1 | 2 | 0.1456499 | 3.96334 | 31966.466 | 91.88 |
| ^3A1 | 3 | 0.1992826 | 5.42276 | 43737.485 | 90.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1393405 | 3.79165 | 30581.701 | 71.40 |
| ^1B1 | 2 | 0.2525626 | 6.87258 | 55431.093 | 71.58 |
| ^1B1 | 3 | 0.3988878 | 10.85429 | 87545.746 | 74.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1365588 | 3.71595 | 29971.188 | 91.33 |
| ^3B1 | 2 | 0.2471227 | 6.72455 | 54237.156 | 91.55 |
| ^3B1 | 3 | 0.3934896 | 10.70740 | 86360.984 | 91.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1393405 | 3.79165 | 30581.701 | 71.40 |
| ^1B2 | 2 | 0.2525626 | 6.87258 | 55431.093 | 71.58 |
| ^1B2 | 3 | 0.3988878 | 10.85429 | 87545.746 | 74.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1365588 | 3.71595 | 29971.188 | 91.33 |
| ^3B2 | 2 | 0.2471227 | 6.72455 | 54237.156 | 91.55 |
| ^3B2 | 3 | 0.3934896 | 10.70740 | 86360.984 | 91.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3589849 | 9.76848 | 78788.075 | 72.93 |
| ^1A2 | 2 | 0.5535578 | 15.06307 | 121491.900 | 4.74 |
| ^1A2 | 3 | 0.5933163 | 16.14496 | 130217.874 | 73.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3605053 | 9.80985 | 79121.768 | 91.52 |
| ^3A2 | 2 | 0.5547325 | 15.09504 | 121749.719 | 13.62 |
| ^3A2 | 3 | 0.5894992 | 16.04109 | 129380.125 | 89.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5619709916
2 ^1A1 -105.5387077810
3 ^1A1 -105.4905723779
1 ^3A1 -105.6594030719
2 ^3A1 -105.5502457413
3 ^3A1 -105.4966130319
1 ^1B1 -105.5565551960
2 ^1B1 -105.4433330355
3 ^1B1 -105.2970079065
1 ^3B1 -105.5593369004
2 ^3B1 -105.4487730126
3 ^3B1 -105.3024060810
1 ^1B2 -105.5565551960
2 ^1B2 -105.4433330355
3 ^1B2 -105.2970079065
1 ^3B2 -105.5593369004
2 ^3B2 -105.4487730126
3 ^3B2 -105.3024060810
1 ^1A2 -105.3369107954
2 ^1A2 -105.1423378479
3 ^1A2 -105.1025793830
1 ^3A2 -105.3353903754
2 ^3A2 -105.1411631399
3 ^3A2 -105.1063964513
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 709.991 116.654
Date and time (Linux) : Wed Oct 9 16:46:10 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 50 seconds
Total wall time used in DALTON: 1 minute 57 seconds
Date and time (Linux) : Wed Oct 9 16:46:10 2019
Host name : nazare065.cluster
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