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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 16:44:30 2019
Host name : nazare063.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 1.700
*******************************************************************
*********** 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 0.45848472 Isotope 1
3 : 0.00000000 0.00000000 -1.24151528 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 -1.2415152826
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.146610 0.000000 1.000000 0.000000
IC 4.146610 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 121877.64 MHz ( 4.065401 cm-1)
@ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308
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
-26.384308 -2.803808 -1.427594 -0.588694 -0.179692
-0.105105
Huckel EWMO eigenvalues for symmetry : 2
-0.743868 -0.116132
Huckel EWMO eigenvalues for symmetry : 3
-0.743868 -0.116132
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:30 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.118573037 1.66D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.948641
@ MULPOP Li 0.57; F -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.243472451 5.05D-01 -1.25D-01 4 1 1 0
Virial theorem: -V/T = 1.970835
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.264509608 2.04D-01 -2.10D-02 4 1 1 0
Virial theorem: -V/T = 1.964002
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.271044158 8.09D-02 -6.53D-03 4 1 1 0
Virial theorem: -V/T = 1.967323
@ MULPOP Li 0.58; F -0.58;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.272783595 2.48D-02 -1.74D-03 4 1 1 0
Virial theorem: -V/T = 1.967144
@ MULPOP Li 0.57; F -0.57;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.273008140 6.16D-03 -2.25D-04 4 1 1 0
Virial theorem: -V/T = 1.967155
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 7 -106.273019534 1.69D-03 -1.14D-05 4 1 1 0
Virial theorem: -V/T = 1.967224
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 8 -106.273020091 2.62D-04 -5.57D-07 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 9 -106.273020107 3.22D-05 -1.57D-08 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 10 -106.273020107 9.50D-06 -1.75D-10 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 11 -106.273020107 2.05D-06 -8.31D-12 4 1 1 0
Virial theorem: -V/T = 1.967216
@ MULPOP Li 0.57; F -0.57;
-----------------------------------------------------------------------------
@ 12 -106.273020107 3.37D-07 -3.98D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.273020107044 3.37D-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 -26.10775836 -2.57330566 -1.36336336 -0.43491080 0.01662505
0.08088388 0.15411368 0.34442415 0.37943485 0.48541204
0.78716506 2.01290682 2.50686295 4.05038099 4.29235670
8.24662982
2 B1 -0.59127001 0.05438871 0.24898479 0.43898789 1.82486385
3.96313251
3 B2 -0.59127001 0.05438871 0.24898479 0.43898789 1.82486385
3.96313251
4 A2 0.37943485 4.05038099
E(LUMO) : 0.01662505 au (symmetry 1)
- E(HOMO) : -0.43491080 au (symmetry 1)
------------------------------------------
gap : 0.45153585 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.036 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.273020107044
@ Nuclear repulsion: 15.882352941176
@ Electronic energy: -122.155373048221
@ Final gradient norm: 0.000000336727
Date and time (Linux) : Wed Oct 9 16:44:30 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0006 -0.8969 -0.4481 0.5927 0.1481 -0.2370 0.1181
2 Li :s -0.0020 0.0233 -0.0790 0.4101 0.0358 -0.3250 0.7312
3 Li :s 0.0002 0.0047 -0.0156 0.1238 -0.9481 0.7411 -1.4229
4 Li :pz -0.0006 -0.0039 0.0679 -0.1617 0.0364 -0.3166 -0.7629
5 Li :pz 0.0002 0.0023 -0.0223 0.1156 0.5574 0.9787 0.4209
6 Li :dxx 0.0003 -0.0056 0.0270 -0.1124 0.0275 0.0620 0.2085
7 Li :dyy 0.0003 -0.0056 0.0270 -0.1124 0.0275 0.0620 0.2085
8 Li :dzz 0.0002 -0.0060 0.0313 -0.0674 0.0263 -0.0618 0.2505
9 F :s -1.0010 0.0047 -0.0025 -0.0228 -0.0084 -0.0042 -0.0191
10 F :s -0.0069 -0.2497 0.9482 -0.1538 -0.0002 -0.0752 -0.0637
11 F :s 0.0037 0.0738 0.0245 0.0668 0.0963 0.0744 0.2717
12 F :pz 0.0007 0.1637 0.0179 1.0661 0.0961 -0.1543 -0.0132
13 F :pz -0.0005 -0.0617 -0.0087 -0.0132 -0.0306 0.0149 -0.1759
16 F :dzz 0.0007 -0.0124 0.0055 -0.0141 0.0018 -0.0023 -0.0030
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4386 0.0000 -0.3901 -1.6355 0.9315 1.8292 0.0000
2 Li :s 0.7487 0.0000 -0.8617 -5.3105 1.8619 3.8519 0.0000
3 Li :s -0.6546 -0.0000 0.5732 -0.0915 -0.0224 -0.4492 0.0000
4 Li :pz 0.8359 0.0000 -1.3074 -0.5821 -0.5375 0.8861 0.0000
5 Li :pz -0.4704 -0.0000 0.4634 0.2368 0.0907 -0.3202 -0.0000
6 Li :dxx 0.2478 -0.4995 0.2078 1.3464 -0.3462 -0.7010 0.0404
7 Li :dyy 0.2478 0.4995 0.2078 1.3464 -0.3462 -0.7010 -0.0404
8 Li :dzz -0.3306 0.0000 -0.6925 1.2039 -0.8084 -0.5927 -0.0000
9 F :s -0.0144 -0.0000 -0.0515 -0.0082 -0.1705 0.7367 -0.0000
10 F :s -0.2444 -0.0000 0.1150 0.1123 -0.7600 2.9254 -0.0000
11 F :s -0.1221 -0.0000 1.1371 0.8242 1.0678 -4.9502 -0.0000
12 F :pz 0.2048 -0.0000 0.1452 -0.1262 -1.3017 -0.2901 -0.0000
13 F :pz 0.0502 0.0000 0.2803 -0.1300 2.2475 0.8391 0.0000
14 F :dxx -0.0022 -0.0061 -0.0160 -0.0042 -0.0633 0.1047 -0.5011
15 F :dyy -0.0022 0.0061 -0.0160 -0.0042 -0.0633 0.1047 0.5011
16 F :dzz -0.0079 0.0000 -0.0170 0.0064 0.0106 0.2237 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1541 0.1636 1.2564 0.7999 -0.7148 0.1295
2 Li :px 0.0397 -1.0886 -0.6903 -0.3058 0.2377 -0.0686
3 Li :dxz -0.0173 0.0859 -0.3341 1.1277 -0.4559 -0.0006
4 F :px -0.8968 0.0875 -0.2369 -0.2676 -1.4205 0.0748
5 F :px -0.0518 -0.0329 -0.1269 -0.5002 2.1721 -0.1030
6 F :dxz 0.0262 -0.0013 -0.0003 0.0128 0.0171 1.0025
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1541 0.1636 1.2564 0.7999 -0.7148 0.1295
2 Li :py 0.0397 -1.0886 -0.6903 -0.3058 0.2377 -0.0686
3 Li :dyz -0.0173 0.0859 -0.3341 1.1277 -0.4559 -0.0006
4 F :py -0.8968 0.0875 -0.2369 -0.2676 -1.4205 0.0748
5 F :py -0.0518 -0.0329 -0.1269 -0.5002 2.1721 -0.1030
6 F :dyz 0.0262 -0.0013 -0.0003 0.0128 0.0171 1.0025
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9991 -0.0808
2 F :dxy -0.0123 1.0023
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:44:30 2019
Host name : nazare063.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 -26.1078
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5733
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -106.4723915856798726
Iter. 1: Coupled cluster CC2 energy : -106.4719588455123898
Iter. 2: Coupled cluster CC2 energy : -106.4764397924448218
Iter. 3: Coupled cluster CC2 energy : -106.4785461531205897
Iter. 4: Coupled cluster CC2 energy : -106.4794767285958130
Iter. 5: Coupled cluster CC2 energy : -106.4797940405774597
Iter. 6: Coupled cluster CC2 energy : -106.4799323371776580
Iter. 7: Coupled cluster CC2 energy : -106.4800128959175112
Iter. 8: Coupled cluster CC2 energy : -106.4800215009753828
Iter. 9: Coupled cluster CC2 energy : -106.4800184346095762
Iter. 10: Coupled cluster CC2 energy : -106.4800182892916069
Iter. 11: Coupled cluster CC2 energy : -106.4800149812372041
Iter. 12: Coupled cluster CC2 energy : -106.4800138397952338
Iter. 13: Coupled cluster CC2 energy : -106.4800135053283725
Iter. 14: Coupled cluster CC2 energy : -106.4800130516690189
Iter. 15: Coupled cluster CC2 energy : -106.4800129482473778
Iter. 16: Coupled cluster CC2 energy : -106.4800128769701502
Iter. 17: Coupled cluster CC2 energy : -106.4800128684805571
CC2 energy converged to within 0.10D-07 is -106.480012868481
Final 2-norm of the CC vector function: 3.52164019D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2730201070
Total MP2 energy: -106.4723915857
Total CC2 energy: -106.4800128685
+--------------------------------------------+
! 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 0.1183482237 3.2204189862
2 0.2064777032 5.6185441127
3 0.2606794642 7.0934490567
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.361664644761220
@@ 1 2 -106.273535165276897
@@ 1 3 -106.219333404252765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9627 %
Double Excitation Contribution : 11.0373 %
||T1||/||T2|| : 2.8390
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 | | 0.845599 |
| 1 1 | 2 2 | 14 | | -0.229589 |
| 1 1 | 3 2 | 15 | | -0.330835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.136857 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.140405 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.097916 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.091231 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.077641 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066543 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.077641 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.188640
Printed all double excitations greater than 0.066445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5177 %
Double Excitation Contribution : 9.4823 %
||T1||/||T2|| : 3.0897
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 | | 0.905095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.098575 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.138277 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.083165 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.074449 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.075806 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.074449 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.075806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.190282
Printed all double excitations greater than 0.061587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7518 %
Double Excitation Contribution : 11.2482 %
||T1||/||T2|| : 2.8090
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 | | 0.354010 |
| 1 1 | 3 2 | 15 | | 0.866356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.072554 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.127947 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.132003 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.102663 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.081985 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.070287 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.081985 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.070287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.188416
Printed all double excitations greater than 0.067077
--------------------------
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 0.1189748052 3.2374691365
2 0.2049533712 5.5770649284
3 0.2605661019 7.0903643117
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.361038063247335
@@ 1 2 -106.275059497295942
@@ 1 3 -106.219446766552281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3953 %
Double Excitation Contribution (+/-): 0.7993 % / 1.8053 %
||T1||/||T2|| : 6.1150
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 | | 0.871365 |
| 1 1 | 2 2 | 14 | | -0.283990 |
| 1 1 | 3 2 | 15 | | -0.348026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.043742 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047273 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.034088 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.040982 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.034348 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.034088 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.040982 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.034348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6046 %
Double Excitation Contribution (+/-): 0.8754 % / 2.5200 %
||T1||/||T2|| : 5.3340
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 | | 0.232362 |
| 1 1 | 2 2 | 14 | | 0.925079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.089176 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.052316 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.038316 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.038768 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.038316 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.038768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0584 %
Double Excitation Contribution (+/-): 0.9714 % / 2.9702 %
||T1||/||T2|| : 4.9367
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 | | 0.365430 |
| 1 1 | 3 2 | 15 | | 0.901965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.042615 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.081452 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.060389 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.047279 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.042999 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.042999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196019
Printed all double excitations greater than 0.039707
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1934174310 5.2631560275
2 0.3100663628 8.4373349284
3 0.3139139774 8.5420338470
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.286595437492565
@@ 2 2 -106.169946505693844
@@ 2 3 -106.166098891114189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7456 %
Double Excitation Contribution : 11.2544 %
||T1||/||T2|| : 2.8081
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 | | 0.906157 |
| 2 1 | 2 2 | 7 | | -0.245449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084876 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.078513 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082783 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.077183 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.155132 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.145390 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.097968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.188410
Printed all double excitations greater than 0.067095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8330 %
Double Excitation Contribution : 9.1670 %
||T1||/||T2|| : 3.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.514401 |
| 2 1 | 2 2 | 7 | | 0.732983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102227 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.090087 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.070366 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.066214 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.062410 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.073917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.190613
Printed all double excitations greater than 0.060554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2270 %
Double Excitation Contribution : 9.7730 %
||T1||/||T2|| : 3.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.694274 |
| 1 2 | 2 1 | 12 | | -0.204776 |
| 1 2 | 3 1 | 13 | | -0.247002 |
| 2 1 | 2 2 | 7 | | 0.541543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.087767 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.070233 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.081399 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | 0.107818 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | -0.082273 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.063732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.189976
Printed all double excitations greater than 0.062524
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1932594723 5.2588577526
2 0.3068700540 8.3503589432
3 0.3123285702 8.4988927225
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.286753396193888
@@ 2 2 -106.173142814435423
@@ 2 3 -106.167684298315820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3042 %
Double Excitation Contribution (+/-): 0.8676 % / 2.8283 %
||T1||/||T2|| : 5.1047
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 | | 0.938628 |
| 2 1 | 2 2 | 7 | | -0.270279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043141 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.040400 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.038899 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042829 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.039926 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.073706 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.070883 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.051579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8600 %
Double Excitation Contribution (+/-): 0.7506 % / 2.3894 %
||T1||/||T2|| : 5.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.485249 |
| 2 1 | 1 2 | 6 | | 0.218120 |
| 2 1 | 2 2 | 7 | | 0.780793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.055092 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.047943 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1033 %
Double Excitation Contribution (+/-): 0.7663 % / 2.1303 %
||T1||/||T2|| : 5.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.721156 |
| 1 2 | 2 1 | 12 | | -0.245244 |
| 1 2 | 3 1 | 13 | | -0.257807 |
| 2 1 | 2 2 | 7 | | 0.541181 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | -0.045945 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | 0.039341 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.034906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1934174310 5.2631560275
2 0.3100663628 8.4373349284
3 0.3139139774 8.5420338470
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.286595437492565
@@ 3 2 -106.169946505693844
@@ 3 3 -106.166098891114189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7456 %
Double Excitation Contribution : 11.2544 %
||T1||/||T2|| : 2.8081
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 | | 0.906157 |
| 3 1 | 2 2 | 7 | | -0.245449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082783 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.077183 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084876 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.078513 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.155132 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.145390 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.097968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.188410
Printed all double excitations greater than 0.067095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8330 %
Double Excitation Contribution : 9.1670 %
||T1||/||T2|| : 3.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.514401 |
| 3 1 | 2 2 | 7 | | 0.732983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102227 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.090087 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.070366 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.062410 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.066214 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.073917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.190613
Printed all double excitations greater than 0.060554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2270 %
Double Excitation Contribution : 9.7730 %
||T1||/||T2|| : 3.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.694274 |
| 1 3 | 2 1 | 14 | | -0.204776 |
| 1 3 | 3 1 | 15 | | -0.247002 |
| 3 1 | 2 2 | 7 | | 0.541543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.087767 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.070233 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.063732 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.081399 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | 0.107818 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | -0.082273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.189976
Printed all double excitations greater than 0.062524
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1932594723 5.2588577526
2 0.3068700540 8.3503589432
3 0.3123285702 8.4988927225
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.286753396193888
@@ 3 2 -106.173142814435423
@@ 3 3 -106.167684298315820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3042 %
Double Excitation Contribution (+/-): 0.8676 % / 2.8283 %
||T1||/||T2|| : 5.1047
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 | | 0.938628 |
| 3 1 | 2 2 | 7 | | -0.270279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042829 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.039926 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043141 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.040400 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.073706 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.070883 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.051579 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.038899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8600 %
Double Excitation Contribution (+/-): 0.7506 % / 2.3894 %
||T1||/||T2|| : 5.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.485249 |
| 3 1 | 1 2 | 6 | | 0.218120 |
| 3 1 | 2 2 | 7 | | 0.780793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.055092 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.047943 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1033 %
Double Excitation Contribution (+/-): 0.7663 % / 2.1303 %
||T1||/||T2|| : 5.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.721156 |
| 1 3 | 2 1 | 14 | | -0.245244 |
| 1 3 | 3 1 | 15 | | -0.257807 |
| 3 1 | 2 2 | 7 | | 0.541181 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | -0.045945 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | 0.039341 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.034906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034039
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3824331340 10.4065349449
2 0.3839106764 10.4467409172
3 0.4301953646 11.7062113514
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.097579734444210
@@ 4 2 -106.096102192103984
@@ 4 3 -106.049817503882906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5118 %
Double Excitation Contribution : 9.4882 %
||T1||/||T2|| : 3.0886
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 | | 0.649026 |
| 3 2 | 1 1 | 5 | | 0.649026 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.092159 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067153 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.085727 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.092159 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.085727 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.190275
Printed all double excitations greater than 0.061606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6537 %
Double Excitation Contribution : 9.3463 %
||T1||/||T2|| : 3.1144
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 | | 0.650195 |
| 3 2 | 1 1 | 5 | | -0.650195 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.092521 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.066468 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.086061 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.092521 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.086061 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190424
Printed all double excitations greater than 0.061143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6047 %
Double Excitation Contribution : 9.3953 %
||T1||/||T2|| : 3.1054
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 | | 0.951328 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083421 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.075740 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | 0.063155 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.134131 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.121860 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.087160 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083421 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.075740 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | 0.063155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.190373
Printed all double excitations greater than 0.061304
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3806357969 10.3576269124
2 0.3836452450 10.4395181629
3 0.4314706885 11.7409146813
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.099377071622499
@@ 4 2 -106.096367623447847
@@ 4 3 -106.048542179937243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2436 %
Double Excitation Contribution (+/-): 1.3764 % / 2.3800 %
||T1||/||T2|| : 5.0617
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 | | 0.662839 |
| 3 2 | 1 1 | 5 | | 0.662839 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.041073 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.046854 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.038965 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.043574 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.041073 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.046854 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.038965 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.043574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1072 %
Double Excitation Contribution (+/-): 1.4202 % / 2.4726 %
||T1||/||T2|| : 4.9687
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 | | 0.668700 |
| 3 2 | 1 1 | 5 | | -0.668700 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.041713 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.047552 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.039572 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.044226 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.041713 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047552 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.039572 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.044226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8009 %
Double Excitation Contribution (+/-): 0.7704 % / 2.4288 %
||T1||/||T2|| : 5.5008
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 | | 0.982683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.043153 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.039144 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.066775 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.061588 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.046441 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.043153 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.039144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035772
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.4800128684805571
Iter. 1: Coupled cluster CCSD energy : -106.4693447686255183
Iter. 2: Coupled cluster CCSD energy : -106.4722069953735257
Iter. 3: Coupled cluster CCSD energy : -106.4736030454004805
Iter. 4: Coupled cluster CCSD energy : -106.4731302751163611
Iter. 5: Coupled cluster CCSD energy : -106.4727885713798088
Iter. 6: Coupled cluster CCSD energy : -106.4727579922711556
Iter. 7: Coupled cluster CCSD energy : -106.4727421665275813
Iter. 8: Coupled cluster CCSD energy : -106.4727581510928758
Iter. 9: Coupled cluster CCSD energy : -106.4727636421231836
Iter. 10: Coupled cluster CCSD energy : -106.4727627702748265
Iter. 11: Coupled cluster CCSD energy : -106.4727635852129879
Iter. 12: Coupled cluster CCSD energy : -106.4727638800688965
Iter. 13: Coupled cluster CCSD energy : -106.4727637519933694
Iter. 14: Coupled cluster CCSD energy : -106.4727636560822219
Iter. 15: Coupled cluster CCSD energy : -106.4727636477963273
CCSD energy converged to within 0.10D-07 is -106.472763647796
Final 2-norm of the CC vector function: 8.50072504D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4800128685
Total CCSD energy: -106.4727636478
+--------------------------------------------+
! 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 0.1574791182 4.2852247910
2 0.2490141395 6.7760194227
3 0.3088587075 8.4044729568
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.315284529574924
@@ 1 2 -106.223749508332716
@@ 1 3 -106.163904940281185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5828 %
Double Excitation Contribution : 5.4172 %
||T1||/||T2|| : 4.1785
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 | | 0.835704 |
| 1 1 | 2 2 | 14 | | -0.297606 |
| 1 1 | 3 2 | 15 | | -0.364216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.058935 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.081805 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.050430 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.052462 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.052297 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.051544 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.050400 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.049164 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.051544 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.050400 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.049164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1473 %
Double Excitation Contribution : 4.8527 %
||T1||/||T2|| : 4.4280
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 | | 0.252474 |
| 1 1 | 2 2 | 14 | | 0.895299 |
| 1 1 | 3 2 | 15 | | -0.204424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.071822 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.048176 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.055826 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.058060 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.049828 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.055937 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.052873 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.049828 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.055937 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.052873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8214 %
Double Excitation Contribution : 5.1786 %
||T1||/||T2|| : 4.2791
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 | | 0.418460 |
| 1 1 | 3 2 | 15 | | 0.869269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.052754 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.070087 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.061026 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | -0.056129 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.055918 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.054033 |
| 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.052094 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.055918 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.054033 |
| 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.052094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194753
Printed all double excitations greater than 0.045513
--------------------------
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 0.1427205440 3.8836235574
2 0.2409767044 6.5573096898
3 0.3058412198 8.3223629396
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.330043103798161
@@ 1 2 -106.231786943370324
@@ 1 3 -106.166922427982897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4560 %
Double Excitation Contribution (+/-): 0.4129 % / 1.1311 %
||T1||/||T2|| : 7.9855
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 | | 0.834231 |
| 1 1 | 2 2 | 14 | | -0.361866 |
| 1 1 | 3 2 | 15 | | -0.374673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.029499 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.025313 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.028380 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.026395 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025115 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.028380 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.026395 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.4231 % / 1.2309 %
||T1||/||T2|| : 7.7110
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 | | 0.290240 |
| 1 1 | 2 2 | 14 | | 0.886014 |
| 1 1 | 3 2 | 15 | | -0.260150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.040028 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.032208 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.028679 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.028771 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.026526 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.028771 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.026526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2198 %
Double Excitation Contribution (+/-): 0.4481 % / 1.3322 %
||T1||/||T2|| : 7.4278
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 | | 0.448413 |
| 1 1 | 3 2 | 15 | | 0.868369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.034835 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.030390 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.028972 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | (-) 205 | -0.027070 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.028669 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.027193 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.028669 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.027193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026685
*******************************************************************************
--------------------------
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 0.2342249643 6.3735854960
2 0.3379616757 9.1964050044
3 0.3444807069 9.3737968683
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.238538683464213
@@ 2 2 -106.134801972143293
@@ 2 3 -106.128282940899666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7546 %
Double Excitation Contribution : 5.2454 %
||T1||/||T2|| : 4.2502
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 | | 0.900555 |
| 2 1 | 2 2 | 7 | | -0.348016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.058025 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.058757 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053839 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.055411 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.057015 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.063452 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.072166 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.059107 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.056972 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0567 %
Double Excitation Contribution : 4.9433 %
||T1||/||T2|| : 4.3851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.735431 |
| 1 2 | 2 1 | 12 | | 0.309325 |
| 1 2 | 3 1 | 13 | | 0.299520 |
| 2 1 | 2 2 | 7 | | 0.420023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.061382 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.055974 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | -0.047766 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.048281 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.046038 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.047980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7606 %
Double Excitation Contribution : 5.2394 %
||T1||/||T2|| : 4.2528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.406331 |
| 2 1 | 1 2 | 6 | | 0.302653 |
| 2 1 | 2 2 | 7 | | 0.794552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.060127 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.060787 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.052540 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | -0.047162 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.061711 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.048575 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.050290 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.047004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045780
*******************************************************************************
--------------------------
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 0.2314342367 6.2976459345
2 0.3326230134 9.0511326156
3 0.3394540465 9.2370144807
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.241329411083029
@@ 2 2 -106.140140634364599
@@ 2 3 -106.133309601304845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3126 %
Double Excitation Contribution (+/-): 0.3909 % / 1.2965 %
||T1||/||T2|| : 7.6331
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 | | 0.905485 |
| 2 1 | 2 2 | 7 | | -0.378992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.027699 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.028972 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026861 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028018 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.028780 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.030233 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.034996 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.030186 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.028716 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4821 %
Double Excitation Contribution (+/-): 0.3407 % / 1.1772 %
||T1||/||T2|| : 8.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.781075 |
| 1 2 | 2 1 | 12 | | 0.359642 |
| 1 2 | 3 1 | 13 | | 0.326634 |
| 2 1 | 2 2 | 7 | | 0.306975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.030141 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.028605 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | 0.024801 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.025973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3790 %
Double Excitation Contribution (+/-): 0.3769 % / 1.2441 %
||T1||/||T2|| : 7.7904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.280316 |
| 2 1 | 1 2 | 6 | | 0.364025 |
| 2 1 | 2 2 | 7 | | 0.856074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.027436 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.030747 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.028459 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | 0.025495 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.025822 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.027573 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
*******************************************************************************
--------------------------
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 0.2342249643 6.3735854960
2 0.3379616757 9.1964050044
3 0.3444807069 9.3737968683
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.238538683464213
@@ 3 2 -106.134801972143293
@@ 3 3 -106.128282940899680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7546 %
Double Excitation Contribution : 5.2454 %
||T1||/||T2|| : 4.2502
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 | | 0.900555 |
| 3 1 | 2 2 | 7 | | -0.348016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.055411 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.057015 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053165 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.058025 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.058757 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053839 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.063452 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.072166 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.059107 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.056972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0567 %
Double Excitation Contribution : 4.9433 %
||T1||/||T2|| : 4.3851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.735431 |
| 1 3 | 2 1 | 14 | | 0.309325 |
| 1 3 | 3 1 | 15 | | 0.299520 |
| 3 1 | 2 2 | 7 | | 0.420023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.047980 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.061382 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.055974 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | -0.047766 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.048281 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.046038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7606 %
Double Excitation Contribution : 5.2394 %
||T1||/||T2|| : 4.2528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.406331 |
| 3 1 | 1 2 | 6 | | 0.302653 |
| 3 1 | 2 2 | 7 | | 0.794552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.060127 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.060787 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.052540 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | -0.047162 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.050290 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.047004 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.061711 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.048575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045780
*******************************************************************************
--------------------------
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 0.2314342367 6.2976459345
2 0.3326230134 9.0511326156
3 0.3394540465 9.2370144807
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.241329411083029
@@ 3 2 -106.140140634364599
@@ 3 3 -106.133309601304845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3126 %
Double Excitation Contribution (+/-): 0.3909 % / 1.2965 %
||T1||/||T2|| : 7.6331
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 | | 0.905485 |
| 3 1 | 2 2 | 7 | | -0.378992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028018 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.028780 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026778 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.027699 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.028972 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026861 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.030233 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.034996 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.030186 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.028716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4821 %
Double Excitation Contribution (+/-): 0.3407 % / 1.1772 %
||T1||/||T2|| : 8.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.781075 |
| 1 3 | 2 1 | 14 | | 0.359642 |
| 1 3 | 3 1 | 15 | | 0.326634 |
| 3 1 | 2 2 | 7 | | 0.306975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.025973 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.030141 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.028605 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | 0.024801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3790 %
Double Excitation Contribution (+/-): 0.3769 % / 1.2441 %
||T1||/||T2|| : 7.7904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.280316 |
| 3 1 | 1 2 | 6 | | 0.364025 |
| 3 1 | 2 2 | 7 | | 0.856074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.027436 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.030747 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.028459 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | 0.025495 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.027573 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.025637 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.025822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
*******************************************************************************
--------------------------
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 0.4196855539 11.4202248536
2 0.4213667792 11.4659733211
3 0.4599308032 12.5153537964
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.053078093931731
@@ 4 2 -106.051396868634100
@@ 4 3 -106.012832844577957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2896 %
Double Excitation Contribution : 4.7104 %
||T1||/||T2|| : 4.4977
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 | | 0.643374 |
| 2 3 | 2 1 | 11 | | -0.233129 |
| 3 2 | 1 1 | 5 | | 0.643374 |
| 3 2 | 2 1 | 6 | | -0.233129 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.049534 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.048701 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.049534 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.048701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4844 %
Double Excitation Contribution : 4.5156 %
||T1||/||T2|| : 4.5984
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 | | 0.644775 |
| 2 3 | 2 1 | 11 | | -0.232257 |
| 3 2 | 1 1 | 5 | | -0.644775 |
| 3 2 | 2 1 | 6 | | 0.232257 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.048364 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.048232 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.048364 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.048232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7543 %
Double Excitation Contribution : 5.2457 %
||T1||/||T2|| : 4.2501
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 | | 0.972314 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.060523 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.062119 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.062289 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | 0.060014 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.064486 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.071404 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.062130 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.062119 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.062289 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | 0.060014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045807
*******************************************************************************
--------------------------
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 0.4156083120 11.3092774585
2 0.4207301668 11.4486502167
3 0.4607781160 12.5384103510
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.057155335803145
@@ 4 2 -106.052033481025987
@@ 4 3 -106.011985531761539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4603 %
Double Excitation Contribution (+/-): 0.4240 % / 1.1157 %
||T1||/||T2|| : 7.9968
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 | | 0.640550 |
| 2 3 | 2 1 | 11 | | -0.263542 |
| 3 2 | 1 1 | 5 | | 0.640550 |
| 3 2 | 2 1 | 6 | | -0.263542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.007863 |
| 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 217 | -0.007863 |
| 1 2 3 1 | 8 1 1 1 | 20 1 | (-) 20 | 0.007469 |
| 1 2 3 1 | 12 1 1 1 | 24 1 | (-) 24 | -0.007657 |
| 3 1 1 2 | 1 2 1 1 | 1 12 | (-) 265 | 0.007657 |
| 3 1 1 2 | 1 12 1 1 | 1 22 | (-) 505 | 0.007469 |
| 4 1 1 1 | 2 11 1 1 | 2 11 | (+) 718 | 0.006988 |
| 4 1 1 1 | 2 11 1 1 | 2 11 | (-) 718 | -0.009630 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | -0.011727 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | 0.013474 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | 0.013519 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | -0.016044 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.006307 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.008076 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | 0.005888 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | -0.007144 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | -0.005818 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.006733 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.008740 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | 0.007490 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (+) 886 | -0.006463 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 886 | 0.008193 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (+) 888 | 0.006988 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 888 | -0.009630 |
| 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | 0.009609 |
| 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | -0.011062 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | -0.011727 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | 0.013474 |
| 3 1 2 1 | 1 11 1 1 | 5 11 | (+) 721 | 0.005755 |
| 3 1 2 1 | 1 11 1 1 | 5 11 | (-) 721 | -0.006837 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.015706 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.018667 |
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.009876 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.023898 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.023895 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.007747 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | 0.006630 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | -0.005183 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | 0.005687 |
| 3 1 2 1 | 3 11 1 2 | 7 23 | (+) 891 | 0.005755 |
| 3 1 2 1 | 3 11 1 2 | 7 23 | (-) 891 | -0.006837 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.007743 |
| 2 1 3 1 | 5 10 1 1 | 14 10 | (+) 716 | -0.006463 |
| 2 1 3 1 | 5 10 1 1 | 14 10 | (-) 716 | 0.008193 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.017581 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.020676 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | -0.005956 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.006876 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | 0.015150 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.016892 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | 0.009609 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | -0.011062 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | -0.020387 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | 0.007743 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.013856 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.019293 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.015202 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.019114 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.009521 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.015706 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.018667 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.017581 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.020676 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.005956 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.006876 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | 0.015150 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.016892 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.019293 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.019114 |
| 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.016044 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.009876 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.023898 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.023895 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.020387 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.006307 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.008076 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.005888 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.007144 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.013856 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.007747 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | 0.006630 |
| 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | 0.005687 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | -0.005818 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.006733 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.009521 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.008740 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | 0.007490 |
| 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.015202 |
| 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | -0.013519 |
| 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | 0.005183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.004963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3915 %
Double Excitation Contribution (+/-): 0.4367 % / 1.1718 %
||T1||/||T2|| : 7.8211
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 | | 0.652700 |
| 2 3 | 2 1 | 11 | | -0.239833 |
| 3 2 | 1 1 | 5 | | -0.652700 |
| 3 2 | 2 1 | 6 | | 0.239833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | -0.008044 |
| 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 217 | -0.008044 |
| 1 2 3 1 | 8 1 1 1 | 20 1 | (-) 20 | -0.007652 |
| 1 2 3 1 | 12 1 1 1 | 24 1 | (-) 24 | 0.007652 |
| 3 1 1 2 | 1 2 1 1 | 1 12 | (-) 265 | 0.007652 |
| 3 1 1 2 | 1 12 1 1 | 1 22 | (-) 505 | 0.007652 |
| 4 1 1 1 | 2 11 1 1 | 2 11 | (+) 718 | -0.007129 |
| 4 1 1 1 | 2 11 1 1 | 2 11 | (-) 718 | 0.009813 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.011936 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.013719 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | -0.014056 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | 0.016221 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | 0.005573 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | -0.007189 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | -0.005134 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | 0.006264 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | 0.005223 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.006128 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.008610 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.006920 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (+) 886 | -0.006592 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 886 | 0.008391 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (+) 888 | 0.007129 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 888 | -0.009813 |
| 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | 0.009747 |
| 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | -0.011236 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | -0.011936 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | 0.013719 |
| 3 1 2 1 | 1 11 1 1 | 5 11 | (+) 721 | -0.005867 |
| 3 1 2 1 | 1 11 1 1 | 5 11 | (-) 721 | 0.006961 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.015935 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.018902 |
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.011732 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025003 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.024640 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | -0.007475 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | -0.006060 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.005078 |
| 3 1 2 1 | 3 11 1 2 | 7 23 | (+) 891 | 0.005867 |
| 3 1 2 1 | 3 11 1 2 | 7 23 | (-) 891 | -0.006961 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.008065 |
| 2 1 3 1 | 5 10 1 1 | 14 10 | (+) 716 | 0.006592 |
| 2 1 3 1 | 5 10 1 1 | 14 10 | (-) 716 | -0.008391 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.017866 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.020983 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.006029 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.006926 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.015396 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.017212 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | -0.009747 |
| 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | 0.011236 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | 0.020834 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | -0.008065 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | -0.014658 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | 0.019799 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | -0.016009 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.019557 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.005820 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.010166 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.015935 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.018902 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.017866 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.020983 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.006029 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.006926 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | 0.015396 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.017212 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.019799 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.019557 |
| 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.016221 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.011732 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025003 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.024640 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.020834 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.005573 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.007189 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.005134 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.006264 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.014658 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.007475 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | 0.006060 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | -0.005223 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.006128 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | -0.005820 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.010166 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.008610 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | 0.006920 |
| 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.016009 |
| 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | -0.014056 |
| 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | 0.005078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.005073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2737 %
Double Excitation Contribution (+/-): 0.3940 % / 1.3324 %
||T1||/||T2|| : 7.5449
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 | | 0.989877 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | (-) 664 | 0.030443 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.032269 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.032185 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | (-) 677 | -0.030718 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.032309 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.036008 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.031467 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.032269 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.032185 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | (-) 672 | -0.030718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026278
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.4727636477963273
Iter. 1: Coupled cluster CC3 energy : -106.4781962666531854
Iter. 2: Coupled cluster CC3 energy : -106.4773421144236210
Iter. 3: Coupled cluster CC3 energy : -106.4775517340147672
Iter. 4: Coupled cluster CC3 energy : -106.4776532731002732
Iter. 5: Coupled cluster CC3 energy : -106.4776946027065634
Iter. 6: Coupled cluster CC3 energy : -106.4776986363815041
Iter. 7: Coupled cluster CC3 energy : -106.4776977019461128
Iter. 8: Coupled cluster CC3 energy : -106.4776988518044476
Iter. 9: Coupled cluster CC3 energy : -106.4776986444414462
Iter. 10: Coupled cluster CC3 energy : -106.4776988124440606
Iter. 11: Coupled cluster CC3 energy : -106.4776988002213329
Iter. 12: Coupled cluster CC3 energy : -106.4776987852620493
Iter. 13: Coupled cluster CC3 energy : -106.4776987865717359
CC3 energy converged to within 0.10D-07 is -106.477698786572
Final 2-norm of the CC vector function: 2.19499315D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4727636478
Total CC3 energy: -106.4776987866
+--------------------------------------------+
! 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= 0.308859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1508850789 4.1057918543
2 0.2452975702 6.6748864281
3 0.3037513837 8.2654956056
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.326813707643595
@@ 1 2 -106.232401216387458
@@ 1 3 -106.173947402891002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6183 %
Double Excitation Contribution : 12.3817 %
||T1||/||T2|| : 2.6602
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 | | 0.810262 |
| 1 1 | 2 2 | 14 | | -0.269807 |
| 1 1 | 3 2 | 15 | | -0.354765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.125438 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.157328 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.103502 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.072696 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.086355 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.073340 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.086355 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.073340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.187209
Printed all double excitations greater than 0.070375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0780 %
Double Excitation Contribution : 9.9220 %
||T1||/||T2|| : 3.0131
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 | | 0.225514 |
| 1 1 | 2 2 | 14 | | 0.877213 |
| 1 1 | 3 2 | 15 | | -0.195820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.085037 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.131615 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066628 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.078329 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081282 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.079729 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081282 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.079729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9870 %
Double Excitation Contribution : 11.0130 %
||T1||/||T2|| : 2.8426
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 | | 0.401630 |
| 1 1 | 3 2 | 15 | | 0.843683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.101809 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.128862 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.087651 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.089003 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.076242 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.089003 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.076242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188666
Printed all double excitations greater than 0.066372
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= 0.303751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150932 4.107078
2 0.245327 6.675695
3 0.303787 8.266454
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.173912173526816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6567 %
Double Excitation Contribution : 12.3433 %
||T1||/||T2|| : 2.6649
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 | | 0.810411 |
| 1 1 | 2 2 | 14 | | -0.269954 |
| 1 1 | 3 2 | 15 | | -0.354830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.125109 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.156977 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.103266 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.072632 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.086207 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.073256 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.086207 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.073256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.187250
Printed all double excitations greater than 0.070266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1029 %
Double Excitation Contribution : 9.8971 %
||T1||/||T2|| : 3.0173
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 | | 0.225630 |
| 1 1 | 2 2 | 14 | | 0.877312 |
| 1 1 | 3 2 | 15 | | -0.195871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.084813 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.131358 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066575 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.078257 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081155 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.079649 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081155 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.079649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.189845
Printed all double excitations greater than 0.062919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0151 %
Double Excitation Contribution : 10.9849 %
||T1||/||T2|| : 2.8466
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 | | 0.401739 |
| 1 1 | 3 2 | 15 | | 0.843794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.101602 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.128622 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.087564 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.088882 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.076173 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.088882 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.076173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188696
Printed all double excitations greater than 0.066287
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= 0.245327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151452 4.121230
2 0.245662 6.684803
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= 0.245662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151449 4.121145
2 0.245661 6.684780
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 -106.232037627175131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0692 %
Double Excitation Contribution : 11.9308 %
||T1||/||T2|| : 2.7169
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 | | 0.812029 |
| 1 1 | 2 2 | 14 | | -0.271516 |
| 1 1 | 3 2 | 15 | | -0.355431 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.121481 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.153124 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.100590 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.072097 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.084619 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.072386 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.084619 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.072386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.187690
Printed all double excitations greater than 0.069082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3714 %
Double Excitation Contribution : 9.6286 %
||T1||/||T2|| : 3.0636
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 | | 0.226855 |
| 1 1 | 2 2 | 14 | | 0.878334 |
| 1 1 | 3 2 | 15 | | -0.196428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.082330 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.128496 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066086 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.077473 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.079797 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.078804 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.079797 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.078804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190128
Printed all double excitations greater than 0.062060
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152167 4.140679
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152164 4.140580
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.325535264980829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6346 %
Double Excitation Contribution : 11.3654 %
||T1||/||T2|| : 2.7926
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 | | 0.814084 |
| 1 1 | 2 2 | 14 | | -0.273564 |
| 1 1 | 3 2 | 15 | | -0.356596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.116428 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.147700 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.096936 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.071180 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.082336 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.071103 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.082336 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.071103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.188292
Printed all double excitations greater than 0.067425
--------------------------
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= 0.305841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1445139794 3.9324254185
2 0.2403303831 6.5397223926
3 0.3019966732 8.2177475034
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.333184807123928
@@ 1 2 -106.237368403443384
@@ 1 3 -106.175702113413337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0145 %
Double Excitation Contribution (+/-): 0.8401 % / 2.1454 %
||T1||/||T2|| : 5.7005
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 | | 0.836374 |
| 1 1 | 2 2 | 14 | | -0.339480 |
| 1 1 | 3 2 | 15 | | -0.373154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.039791 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047542 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036831 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.045248 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037673 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036831 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.045248 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3686 %
Double Excitation Contribution (+/-): 0.8954 % / 2.7360 %
||T1||/||T2|| : 5.1515
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 | | 0.263604 |
| 1 1 | 2 2 | 14 | | 0.892475 |
| 1 1 | 3 2 | 15 | | -0.227337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.085598 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038893 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.051333 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041430 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.040904 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041430 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.040904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196335
Printed all double excitations greater than 0.038113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9634 %
Double Excitation Contribution (+/-): 1.0009 % / 3.0357 %
||T1||/||T2|| : 4.8758
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 | | 0.429670 |
| 1 1 | 3 2 | 15 | | 0.867540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.044392 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.075335 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.058255 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.043577 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.046273 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.046273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040182
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= 0.301997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144524 3.932703
2 0.240351 6.540287
3 0.302033 8.218747
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.175665395977234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0193 %
Double Excitation Contribution (+/-): 0.8387 % / 2.1420 %
||T1||/||T2|| : 5.7052
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 | | 0.836356 |
| 1 1 | 2 2 | 14 | | -0.339574 |
| 1 1 | 3 2 | 15 | | -0.373167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.039716 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047487 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036788 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.045201 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037645 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036788 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.045201 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3759 %
Double Excitation Contribution (+/-): 0.8938 % / 2.7303 %
||T1||/||T2|| : 5.1568
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 | | 0.263739 |
| 1 1 | 2 2 | 14 | | 0.892450 |
| 1 1 | 3 2 | 15 | | -0.227470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.085449 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038837 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.051275 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041387 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.040874 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041387 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.040874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9718 %
Double Excitation Contribution (+/-): 0.9989 % / 3.0293 %
||T1||/||T2|| : 4.8811
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 | | 0.429766 |
| 1 1 | 3 2 | 15 | | 0.867531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.044331 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.075215 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.058169 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.043529 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.046222 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.046222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040141
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= 0.240351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144603 3.934861
2 0.240565 6.546110
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= 0.240565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144605 3.934915
2 0.240567 6.546163
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.237131722394253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0945 %
Double Excitation Contribution (+/-): 0.8156 % / 2.0899 %
||T1||/||T2|| : 5.7807
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 | | 0.836299 |
| 1 1 | 2 2 | 14 | | -0.340654 |
| 1 1 | 3 2 | 15 | | -0.373228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.038553 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.046734 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036065 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.044466 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037207 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036065 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.044466 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4931 %
Double Excitation Contribution (+/-): 0.8677 % / 2.6392 %
||T1||/||T2|| : 5.2455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.265247 |
| 1 1 | 2 2 | 14 | | 0.892211 |
| 1 1 | 3 2 | 15 | | -0.229030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.082857 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.037733 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.050502 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.040667 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.040423 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.040667 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.040423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037454
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144732 3.938350
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144733 3.938379
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.332966010586844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1969 %
Double Excitation Contribution (+/-): 0.7844 % / 2.0187 %
||T1||/||T2|| : 5.8885
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 | | 0.836130 |
| 1 1 | 2 2 | 14 | | -0.342085 |
| 1 1 | 3 2 | 15 | | -0.373563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.036975 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.045672 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.035074 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.043446 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.036593 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.035074 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.043446 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.036593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033485
*******************************************************************************
--------------------------
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= 0.344481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308198401 6.2809273534
2 0.3366107519 9.1596444993
3 0.3420517122 9.3077005616
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.246878946430897
@@ 2 2 -106.141088034664747
@@ 2 3 -106.135647074326087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6271 %
Double Excitation Contribution : 11.3729 %
||T1||/||T2|| : 2.7916
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 | | 0.874463 |
| 2 1 | 2 2 | 7 | | -0.329796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093103 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083351 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090861 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081699 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.134072 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.135413 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.088607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.188284
Printed all double excitations greater than 0.067447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2577 %
Double Excitation Contribution : 9.7423 %
||T1||/||T2|| : 3.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.722588 |
| 1 2 | 2 1 | 12 | | 0.287630 |
| 1 2 | 3 1 | 13 | | 0.293163 |
| 2 1 | 2 2 | 7 | | 0.415337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085680 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.070651 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.099408 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.091992 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.190008
Printed all double excitations greater than 0.062425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6088 %
Double Excitation Contribution : 10.3912 %
||T1||/||T2|| : 2.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.405667 |
| 2 1 | 1 2 | 6 | | 0.280027 |
| 2 1 | 2 2 | 7 | | 0.773130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107853 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103074 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073964 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.084957 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.064573 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.075190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064471
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= 0.342052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230839 6.281450
2 0.336624 9.159997
3 0.342066 9.308098
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.135632473002175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6415 %
Double Excitation Contribution : 11.3585 %
||T1||/||T2|| : 2.7936
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 | | 0.874524 |
| 2 1 | 2 2 | 7 | | -0.329854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093044 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083310 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090802 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081658 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.133930 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.135282 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.088544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.188299
Printed all double excitations greater than 0.067405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2682 %
Double Excitation Contribution : 9.7318 %
||T1||/||T2|| : 3.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.722629 |
| 1 2 | 2 1 | 12 | | 0.287628 |
| 1 2 | 3 1 | 13 | | 0.293176 |
| 2 1 | 2 2 | 7 | | 0.415362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085635 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.070627 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.099306 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.091909 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6197 %
Double Excitation Contribution : 10.3803 %
||T1||/||T2|| : 2.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.405720 |
| 2 1 | 1 2 | 6 | | 0.280087 |
| 2 1 | 2 2 | 7 | | 0.773147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107772 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103003 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073926 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.084917 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.064548 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.075152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.189335
Printed all double excitations greater than 0.064437
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= 0.336624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230867 6.282208
2 0.336638 9.160376
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.141061139968684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6753 %
Double Excitation Contribution : 11.3247 %
||T1||/||T2|| : 2.7983
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 | | 0.874689 |
| 2 1 | 2 2 | 7 | | -0.329913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092895 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083228 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090648 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081574 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.133548 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.134971 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.088454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188335
Printed all double excitations greater than 0.067304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2929 %
Double Excitation Contribution : 9.7071 %
||T1||/||T2|| : 3.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.722708 |
| 1 2 | 2 1 | 12 | | 0.287681 |
| 1 2 | 3 1 | 13 | | 0.293244 |
| 2 1 | 2 2 | 7 | | 0.415390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085552 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.070586 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.099035 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.091659 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062312
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231462 6.298404
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231458 6.298291
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.246240826219605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2607 %
Double Excitation Contribution : 10.7393 %
||T1||/||T2|| : 2.8830
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 | | 0.877202 |
| 2 1 | 2 2 | 7 | | -0.331720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090292 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081694 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087968 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.080010 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.127041 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.129552 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.086647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.188956
Printed all double excitations greater than 0.065542
*******************************************************************************
--------------------------
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= 0.339454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2291045545 6.2342520554
2 0.3322989040 9.0423131497
3 0.3387166284 9.2169483147
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.248594232119729
@@ 2 2 -106.145399882558010
@@ 2 3 -106.138982158134851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2022 %
Double Excitation Contribution (+/-): 0.8283 % / 2.9695 %
||T1||/||T2|| : 5.0330
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 | | 0.901047 |
| 2 1 | 2 2 | 7 | | -0.363956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046137 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042083 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041916 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046592 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041951 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.067830 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.068809 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.045912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6706 %
Double Excitation Contribution (+/-): 0.7827 % / 2.5467 %
||T1||/||T2|| : 5.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.718209 |
| 1 2 | 2 1 | 12 | | 0.310551 |
| 1 2 | 3 1 | 13 | | 0.300096 |
| 2 1 | 1 2 | 6 | | 0.197495 |
| 2 1 | 2 2 | 7 | | 0.452869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038791 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.050780 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.044995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6848 %
Double Excitation Contribution (+/-): 0.7673 % / 2.5479 %
||T1||/||T2|| : 5.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.421338 |
| 2 1 | 1 2 | 6 | | 0.307498 |
| 2 1 | 2 2 | 7 | | 0.789465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.038283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036416
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= 0.338717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229098 6.234065
2 0.332293 9.042158
3 0.338711 9.216784
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.138988200765823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2022 %
Double Excitation Contribution (+/-): 0.8283 % / 2.9695 %
||T1||/||T2|| : 5.0330
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 | | 0.901051 |
| 2 1 | 2 2 | 7 | | -0.363947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046137 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042083 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041916 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046592 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041951 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.067830 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.068809 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.045913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6706 %
Double Excitation Contribution (+/-): 0.7827 % / 2.5467 %
||T1||/||T2|| : 5.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.718204 |
| 1 2 | 2 1 | 12 | | 0.310549 |
| 1 2 | 3 1 | 13 | | 0.300094 |
| 2 1 | 1 2 | 6 | | 0.197490 |
| 2 1 | 2 2 | 7 | | 0.452881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038791 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.050779 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.044995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6848 %
Double Excitation Contribution (+/-): 0.7673 % / 2.5479 %
||T1||/||T2|| : 5.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.421347 |
| 2 1 | 1 2 | 6 | | 0.307485 |
| 2 1 | 2 2 | 7 | | 0.789464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.038283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036415
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= 0.332293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229140 6.235208
2 0.332319 9.042855
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.145379979467592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2179 %
Double Excitation Contribution (+/-): 0.8253 % / 2.9568 %
||T1||/||T2|| : 5.0438
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 | | 0.901122 |
| 2 1 | 2 2 | 7 | | -0.363981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046034 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042022 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041807 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046487 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041888 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.067563 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.068586 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.045835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6837 %
Double Excitation Contribution (+/-): 0.7795 % / 2.5368 %
||T1||/||T2|| : 5.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.718236 |
| 1 2 | 2 1 | 12 | | 0.310570 |
| 1 2 | 3 1 | 13 | | 0.300163 |
| 2 1 | 1 2 | 6 | | 0.197545 |
| 2 1 | 2 2 | 7 | | 0.452874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038736 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.050564 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.044838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036422
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229634 6.248667
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229639 6.248783
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.248060238063715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4238 %
Double Excitation Contribution (+/-): 0.7858 % / 2.7903 %
||T1||/||T2|| : 5.1926
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 | | 0.901579 |
| 2 1 | 2 2 | 7 | | -0.365376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044634 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041168 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040331 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045085 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041032 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.063989 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.065602 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.044864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
*******************************************************************************
--------------------------
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= 0.344481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308198401 6.2809273534
2 0.3366107519 9.1596444993
3 0.3420517122 9.3077005616
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.246878946430897
@@ 3 2 -106.141088034664747
@@ 3 3 -106.135647074326087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6271 %
Double Excitation Contribution : 11.3729 %
||T1||/||T2|| : 2.7916
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 | | 0.874463 |
| 3 1 | 2 2 | 7 | | -0.329796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090861 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081699 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093103 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083351 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.134072 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.135413 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.088607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.188284
Printed all double excitations greater than 0.067447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2577 %
Double Excitation Contribution : 9.7423 %
||T1||/||T2|| : 3.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.722588 |
| 1 3 | 2 1 | 14 | | 0.287630 |
| 1 3 | 3 1 | 15 | | 0.293163 |
| 3 1 | 2 2 | 7 | | 0.415337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071810 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085680 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.070651 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.099408 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.091992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.190008
Printed all double excitations greater than 0.062425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6088 %
Double Excitation Contribution : 10.3912 %
||T1||/||T2|| : 2.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.405667 |
| 3 1 | 1 2 | 6 | | 0.280027 |
| 3 1 | 2 2 | 7 | | 0.773130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107853 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103074 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073964 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.075190 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.084957 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.064573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064471
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= 0.342052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230839 6.281450
2 0.336624 9.159997
3 0.342066 9.308098
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.135632473002175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6415 %
Double Excitation Contribution : 11.3585 %
||T1||/||T2|| : 2.7936
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 | | 0.874524 |
| 3 1 | 2 2 | 7 | | -0.329854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090802 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081658 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093044 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083310 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.133930 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.135282 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.088544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.188299
Printed all double excitations greater than 0.067405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2682 %
Double Excitation Contribution : 9.7318 %
||T1||/||T2|| : 3.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.722629 |
| 1 3 | 2 1 | 14 | | 0.287628 |
| 1 3 | 3 1 | 15 | | 0.293176 |
| 3 1 | 2 2 | 7 | | 0.415362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071766 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085635 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.070627 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.099306 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.091909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6197 %
Double Excitation Contribution : 10.3803 %
||T1||/||T2|| : 2.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.405720 |
| 3 1 | 1 2 | 6 | | 0.280087 |
| 3 1 | 2 2 | 7 | | 0.773147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107772 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103003 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073926 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.075152 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.084917 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.064548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.189335
Printed all double excitations greater than 0.064437
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= 0.336624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230867 6.282208
2 0.336638 9.160376
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.141061139968684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6753 %
Double Excitation Contribution : 11.3247 %
||T1||/||T2|| : 2.7983
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 | | 0.874689 |
| 3 1 | 2 2 | 7 | | -0.329913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090648 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081574 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092895 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083228 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.133548 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.134971 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.088454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188335
Printed all double excitations greater than 0.067304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2929 %
Double Excitation Contribution : 9.7071 %
||T1||/||T2|| : 3.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.722708 |
| 1 3 | 2 1 | 14 | | 0.287681 |
| 1 3 | 3 1 | 15 | | 0.293244 |
| 3 1 | 2 2 | 7 | | 0.415390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071675 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085552 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.070586 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.099035 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.091659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.190045
Printed all double excitations greater than 0.062312
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231462 6.298404
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231458 6.298291
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.246240826219605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2607 %
Double Excitation Contribution : 10.7393 %
||T1||/||T2|| : 2.8830
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 | | 0.877202 |
| 3 1 | 2 2 | 7 | | -0.331720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087968 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.080010 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090292 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081694 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.127041 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.129552 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.086647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.188956
Printed all double excitations greater than 0.065542
*******************************************************************************
--------------------------
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= 0.339454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2291045545 6.2342520554
2 0.3322989040 9.0423131497
3 0.3387166284 9.2169483147
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.248594232119729
@@ 3 2 -106.145399882558010
@@ 3 3 -106.138982158134851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2022 %
Double Excitation Contribution (+/-): 0.8283 % / 2.9695 %
||T1||/||T2|| : 5.0330
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 | | 0.901047 |
| 3 1 | 2 2 | 7 | | -0.363956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046592 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041951 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046137 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042083 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.067830 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.068809 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.045912 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6706 %
Double Excitation Contribution (+/-): 0.7827 % / 2.5467 %
||T1||/||T2|| : 5.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.718209 |
| 1 3 | 2 1 | 14 | | 0.310551 |
| 1 3 | 3 1 | 15 | | 0.300096 |
| 3 1 | 1 2 | 6 | | 0.197495 |
| 3 1 | 2 2 | 7 | | 0.452869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038791 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.050780 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.044995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6848 %
Double Excitation Contribution (+/-): 0.7673 % / 2.5479 %
||T1||/||T2|| : 5.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.421338 |
| 3 1 | 1 2 | 6 | | 0.307498 |
| 3 1 | 2 2 | 7 | | 0.789465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.038283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036416
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= 0.338717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229098 6.234065
2 0.332293 9.042158
3 0.338711 9.216784
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.138988200765823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2022 %
Double Excitation Contribution (+/-): 0.8283 % / 2.9695 %
||T1||/||T2|| : 5.0330
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 | | 0.901051 |
| 3 1 | 2 2 | 7 | | -0.363947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046592 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041951 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046137 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042083 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.067830 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.068809 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.045913 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6706 %
Double Excitation Contribution (+/-): 0.7827 % / 2.5467 %
||T1||/||T2|| : 5.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.718204 |
| 1 3 | 2 1 | 14 | | 0.310549 |
| 1 3 | 3 1 | 15 | | 0.300094 |
| 3 1 | 1 2 | 6 | | 0.197490 |
| 3 1 | 2 2 | 7 | | 0.452881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038791 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.050779 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.044995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6848 %
Double Excitation Contribution (+/-): 0.7673 % / 2.5479 %
||T1||/||T2|| : 5.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.421347 |
| 3 1 | 1 2 | 6 | | 0.307485 |
| 3 1 | 2 2 | 7 | | 0.789464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.038283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036415
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= 0.332293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229140 6.235208
2 0.332319 9.042855
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.145379979467592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2179 %
Double Excitation Contribution (+/-): 0.8253 % / 2.9568 %
||T1||/||T2|| : 5.0438
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 | | 0.901122 |
| 3 1 | 2 2 | 7 | | -0.363981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046487 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041888 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046034 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042022 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.067563 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.068586 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.045835 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6837 %
Double Excitation Contribution (+/-): 0.7795 % / 2.5368 %
||T1||/||T2|| : 5.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.718236 |
| 1 3 | 2 1 | 14 | | 0.310570 |
| 1 3 | 3 1 | 15 | | 0.300163 |
| 3 1 | 1 2 | 6 | | 0.197545 |
| 3 1 | 2 2 | 7 | | 0.452874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038736 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.050564 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.044838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036422
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229634 6.248667
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229639 6.248783
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.248060238063715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4238 %
Double Excitation Contribution (+/-): 0.7858 % / 2.7903 %
||T1||/||T2|| : 5.1926
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 | | 0.901579 |
| 3 1 | 2 2 | 7 | | -0.365376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045085 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041032 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044634 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041168 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.063989 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.065602 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.044864 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
*******************************************************************************
--------------------------
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= 0.459931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4157646923 11.3135327831
2 0.4176319076 11.3643422974
3 0.4586475921 12.4804358451
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.061934094270612
@@ 4 2 -106.060066878922981
@@ 4 3 -106.019051194490004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4117 %
Double Excitation Contribution : 10.5883 %
||T1||/||T2|| : 2.9059
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 | | 0.625542 |
| 2 3 | 2 1 | 11 | | -0.220620 |
| 3 2 | 1 1 | 5 | | 0.625542 |
| 3 2 | 2 1 | 6 | | -0.220620 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.096205 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070844 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.090926 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096205 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.090926 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189116
Printed all double excitations greater than 0.065079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5756 %
Double Excitation Contribution : 10.4244 %
||T1||/||T2|| : 2.9314
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 | | 0.627579 |
| 2 3 | 2 1 | 11 | | -0.218199 |
| 3 2 | 1 1 | 5 | | -0.627579 |
| 3 2 | 2 1 | 6 | | 0.218199 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.096661 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070207 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.091315 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096661 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.091315 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.189289
Printed all double excitations greater than 0.064574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4967 %
Double Excitation Contribution : 10.5033 %
||T1||/||T2|| : 2.9190
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 | | 0.944832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.094041 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.084377 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.128490 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.128248 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.091760 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.094041 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.084377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189205
Printed all double excitations greater than 0.064818
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= 0.458648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415776 11.313849
2 0.417644 11.364671
3 0.458654 12.480610
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.019044789774881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4207 %
Double Excitation Contribution : 10.5793 %
||T1||/||T2|| : 2.9073
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 | | 0.625578 |
| 2 3 | 2 1 | 11 | | -0.220619 |
| 3 2 | 1 1 | 5 | | 0.625578 |
| 3 2 | 2 1 | 6 | | -0.220619 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.096136 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070820 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.090871 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096136 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.090871 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5846 %
Double Excitation Contribution : 10.4154 %
||T1||/||T2|| : 2.9328
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 | | 0.627617 |
| 2 3 | 2 1 | 11 | | -0.218190 |
| 3 2 | 1 1 | 5 | | -0.627617 |
| 3 2 | 2 1 | 6 | | 0.218190 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.096591 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070180 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.091257 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096591 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.091257 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.189298
Printed all double excitations greater than 0.064546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4967 %
Double Excitation Contribution : 10.5033 %
||T1||/||T2|| : 2.9190
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 | | 0.944832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.094041 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.084377 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.128490 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.128248 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.091760 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.094041 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.084377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189205
Printed all double excitations greater than 0.064818
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= 0.417644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416062 11.321632
2 0.417923 11.372271
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= 0.417923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416060 11.321582
2 0.417921 11.372222
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.059777309419943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7162 %
Double Excitation Contribution : 10.2838 %
||T1||/||T2|| : 2.9537
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 | | 0.626500 |
| 2 3 | 2 1 | 11 | | -0.221218 |
| 3 2 | 1 1 | 5 | | 0.626500 |
| 3 2 | 2 1 | 6 | | -0.221218 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.093254 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070165 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.088689 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.093254 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.088689 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.189437
Printed all double excitations greater than 0.064137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8821 %
Double Excitation Contribution : 10.1179 %
||T1||/||T2|| : 2.9805
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 | | 0.628526 |
| 2 3 | 2 1 | 11 | | -0.218825 |
| 3 2 | 1 1 | 5 | | -0.628526 |
| 3 2 | 2 1 | 6 | | 0.218825 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.093703 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069510 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.089070 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.093703 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.089070 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063617
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416078 11.322071
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.061620310889282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7267 %
Double Excitation Contribution : 10.2733 %
||T1||/||T2|| : 2.9553
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 | | 0.626532 |
| 2 3 | 2 1 | 11 | | -0.221249 |
| 3 2 | 1 1 | 5 | | 0.626532 |
| 3 2 | 2 1 | 6 | | -0.221249 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.093169 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070138 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.088621 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.093169 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.088621 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.189448
Printed all double excitations greater than 0.064104
*******************************************************************************
--------------------------
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= 0.460778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4126873920 11.2297951826
2 0.4170365063 11.3481406020
3 0.4597720438 12.5110337337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.065011394562603
@@ 4 2 -106.060662280291893
@@ 4 3 -106.017926742738894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7087 %
Double Excitation Contribution (+/-): 1.6189 % / 2.6724 %
||T1||/||T2|| : 4.7226
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 | | 0.636105 |
| 2 3 | 2 1 | 11 | | -0.250451 |
| 3 2 | 1 1 | 5 | | 0.636105 |
| 3 2 | 2 1 | 6 | | -0.250451 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.048767 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.048834 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.045106 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.046129 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.048767 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.048834 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.045106 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.046129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5486 %
Double Excitation Contribution (+/-): 1.6774 % / 2.7740 %
||T1||/||T2|| : 4.6330
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 | | 0.646458 |
| 2 3 | 2 1 | 11 | | -0.229386 |
| 3 2 | 1 1 | 5 | | -0.646458 |
| 3 2 | 2 1 | 6 | | 0.229386 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.049830 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.049829 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.046079 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.047091 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.049830 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.049829 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.046079 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.047091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3670 %
Double Excitation Contribution (+/-): 0.8024 % / 2.8306 %
||T1||/||T2|| : 5.1503
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 | | 0.979991 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | -0.039220 |
| 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | -0.039220 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.049799 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.044449 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.067142 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.067000 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.046546 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.049799 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.044449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038121
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= 0.459772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412680 11.229585
2 0.417029 11.347931
3 0.459763 12.510786
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.017935859420461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7087 %
Double Excitation Contribution (+/-): 1.6189 % / 2.6724 %
||T1||/||T2|| : 4.7226
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 | | 0.636105 |
| 2 3 | 2 1 | 11 | | -0.250451 |
| 3 2 | 1 1 | 5 | | 0.636105 |
| 3 2 | 2 1 | 6 | | -0.250451 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.048767 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.048834 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.045106 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.046129 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.048767 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.048834 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.045106 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.046129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5486 %
Double Excitation Contribution (+/-): 1.6774 % / 2.7740 %
||T1||/||T2|| : 4.6330
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 | | 0.646458 |
| 2 3 | 2 1 | 11 | | -0.229386 |
| 3 2 | 1 1 | 5 | | -0.646458 |
| 3 2 | 2 1 | 6 | | 0.229386 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.049830 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.049829 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.046079 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.047091 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.049830 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.049829 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.046079 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.047091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3670 %
Double Excitation Contribution (+/-): 0.8024 % / 2.8306 %
||T1||/||T2|| : 5.1503
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 | | 0.979991 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | -0.039220 |
| 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | -0.039220 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.049799 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.044449 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.067142 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.067000 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.046546 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.049799 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.044449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038121
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= 0.417029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412955 11.237068
2 0.417335 11.356271
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= 0.417335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412957 11.237131
2 0.417338 11.356334
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.060361181845920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8746 %
Double Excitation Contribution (+/-): 1.5376 % / 2.5878 %
||T1||/||T2|| : 4.8208
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 | | 0.636438 |
| 2 3 | 2 1 | 11 | | -0.251095 |
| 3 2 | 1 1 | 5 | | 0.636438 |
| 3 2 | 2 1 | 6 | | -0.251095 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.046908 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.047297 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.043712 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.044950 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.046908 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047297 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.043712 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.044950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7206 %
Double Excitation Contribution (+/-): 1.5927 % / 2.6867 %
||T1||/||T2|| : 4.7294
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 | | 0.646888 |
| 2 3 | 2 1 | 11 | | -0.229898 |
| 3 2 | 1 1 | 5 | | -0.646888 |
| 3 2 | 2 1 | 6 | | 0.229898 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.047917 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.048246 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.044648 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.045878 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.047917 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.048246 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.044648 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.045878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041374
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412981 11.237780
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.064717948942459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8887 %
Double Excitation Contribution (+/-): 1.5311 % / 2.5802 %
||T1||/||T2|| : 4.8294
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 | | 0.636478 |
| 2 3 | 2 1 | 11 | | -0.251145 |
| 3 2 | 1 1 | 5 | | 0.636478 |
| 3 2 | 2 1 | 6 | | -0.251145 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.046751 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.047153 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.043594 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.044840 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.046751 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047153 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.043594 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.044840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040553
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.2730201070
Total MP2 energy: -106.4723915857
Total CC2 energy: -106.4800128685
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1183482 | 3.22042 | 25974.433 | 88.96 |
| ^1A1 | 2 | 0.2064777 | 5.61854 | 45316.617 | 90.52 |
| ^1A1 | 3 | 0.2606795 | 7.09345 | 57212.529 | 88.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1189748 | 3.23747 | 26111.951 | 97.40 |
| ^3A1 | 2 | 0.2049534 | 5.57706 | 44982.065 | 96.60 |
| ^3A1 | 3 | 0.2605661 | 7.09036 | 57187.649 | 96.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1934174 | 5.26316 | 42450.219 | 88.75 |
| ^1B1 | 2 | 0.3100664 | 8.43733 | 68051.700 | 90.83 |
| ^1B1 | 3 | 0.3139140 | 8.54203 | 68896.154 | 90.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1932595 | 5.25886 | 42415.551 | 96.30 |
| ^3B1 | 2 | 0.3068701 | 8.35036 | 67350.191 | 96.86 |
| ^3B1 | 3 | 0.3123286 | 8.49889 | 68548.197 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1934174 | 5.26316 | 42450.219 | 88.75 |
| ^1B2 | 2 | 0.3100664 | 8.43733 | 68051.700 | 90.83 |
| ^1B2 | 3 | 0.3139140 | 8.54203 | 68896.154 | 90.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1932595 | 5.25886 | 42415.551 | 96.30 |
| ^3B2 | 2 | 0.3068701 | 8.35036 | 67350.191 | 96.86 |
| ^3B2 | 3 | 0.3123286 | 8.49889 | 68548.197 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3824331 | 10.40653 | 83934.370 | 90.51 |
| ^1A2 | 2 | 0.3839107 | 10.44674 | 84258.653 | 90.65 |
| ^1A2 | 3 | 0.4301954 | 11.70621 | 94416.968 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3806358 | 10.35763 | 83539.900 | 96.24 |
| ^3A2 | 2 | 0.3836452 | 10.43952 | 84200.398 | 96.11 |
| ^3A2 | 3 | 0.4314707 | 11.74091 | 94696.869 | 96.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3616646448
2 ^1A1 -106.2735351653
3 ^1A1 -106.2193334043
1 ^3A1 -106.3610380632
2 ^3A1 -106.2750594973
3 ^3A1 -106.2194467666
1 ^1B1 -106.2865954375
2 ^1B1 -106.1699465057
3 ^1B1 -106.1660988911
1 ^3B1 -106.2867533962
2 ^3B1 -106.1731428144
3 ^3B1 -106.1676842983
1 ^1B2 -106.2865954375
2 ^1B2 -106.1699465057
3 ^1B2 -106.1660988911
1 ^3B2 -106.2867533962
2 ^3B2 -106.1731428144
3 ^3B2 -106.1676842983
1 ^1A2 -106.0975797344
2 ^1A2 -106.0961021921
3 ^1A2 -106.0498175039
1 ^3A2 -106.0993770716
2 ^3A2 -106.0963676234
3 ^3A2 -106.0485421799
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4800128685
Total CCSD energy: -106.4727636478
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1574791 | 4.28522 | 34562.671 | 94.58 |
| ^1A1 | 2 | 0.2490141 | 6.77602 | 54652.286 | 95.15 |
| ^1A1 | 3 | 0.3088587 | 8.40447 | 67786.650 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1427205 | 3.88362 | 31323.538 | 98.46 |
| ^3A1 | 2 | 0.2409767 | 6.55731 | 52888.273 | 98.35 |
| ^3A1 | 3 | 0.3058412 | 8.32236 | 67124.388 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2342250 | 6.37359 | 51406.437 | 94.75 |
| ^1B1 | 2 | 0.3379617 | 9.19641 | 74174.013 | 95.06 |
| ^1B1 | 3 | 0.3444807 | 9.37380 | 75604.775 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2314342 | 6.29765 | 50793.943 | 98.31 |
| ^3B1 | 2 | 0.3326230 | 9.05113 | 73002.313 | 98.48 |
| ^3B1 | 3 | 0.3394540 | 9.23701 | 74501.551 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2342250 | 6.37359 | 51406.437 | 94.75 |
| ^1B2 | 2 | 0.3379617 | 9.19641 | 74174.013 | 95.06 |
| ^1B2 | 3 | 0.3444807 | 9.37380 | 75604.775 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2314342 | 6.29765 | 50793.943 | 98.31 |
| ^3B2 | 2 | 0.3326230 | 9.05113 | 73002.313 | 98.48 |
| ^3B2 | 3 | 0.3394540 | 9.23701 | 74501.551 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4196856 | 11.42022 | 92110.331 | 95.29 |
| ^1A2 | 2 | 0.4213668 | 11.46597 | 92479.318 | 95.48 |
| ^1A2 | 3 | 0.4599308 | 12.51535 | 100943.143 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4156083 | 11.30928 | 91215.480 | 98.46 |
| ^3A2 | 2 | 0.4207302 | 11.44865 | 92339.597 | 98.39 |
| ^3A2 | 3 | 0.4607781 | 12.53841 | 101129.106 | 98.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3152845296
2 ^1A1 -106.2237495083
3 ^1A1 -106.1639049403
1 ^3A1 -106.3300431038
2 ^3A1 -106.2317869434
3 ^3A1 -106.1669224280
1 ^1B1 -106.2385386835
2 ^1B1 -106.1348019721
3 ^1B1 -106.1282829409
1 ^3B1 -106.2413294111
2 ^3B1 -106.1401406344
3 ^3B1 -106.1333096013
1 ^1B2 -106.2385386835
2 ^1B2 -106.1348019721
3 ^1B2 -106.1282829409
1 ^3B2 -106.2413294111
2 ^3B2 -106.1401406344
3 ^3B2 -106.1333096013
1 ^1A2 -106.0530780939
2 ^1A2 -106.0513968686
3 ^1A2 -106.0128328446
1 ^3A2 -106.0571553358
2 ^3A2 -106.0520334810
3 ^3A2 -106.0119855318
Total SCF energy: -106.2730201070
Total RSTAR energy: -106.4727636478
Total CC3 energy: -106.4776987866
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1521635 | 4.14058 | 33396.033 | 88.63 |
| ^1A1 | 2 | 0.2456612 | 6.68478 | 53916.392 | 90.37 |
| ^1A1 | 3 | 0.3037866 | 8.26645 | 66673.454 | 89.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1447328 | 3.93838 | 31765.172 | 97.20 |
| ^3A1 | 2 | 0.2405671 | 6.54616 | 52798.367 | 96.49 |
| ^3A1 | 3 | 0.3020334 | 8.21875 | 66288.666 | 95.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2314580 | 6.29829 | 50799.150 | 89.26 |
| ^1B1 | 2 | 0.3366376 | 9.16038 | 73883.423 | 90.29 |
| ^1B1 | 3 | 0.3420663 | 9.30810 | 75074.877 | 89.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2296385 | 6.24878 | 50399.835 | 96.42 |
| ^3B1 | 2 | 0.3323188 | 9.04285 | 72935.547 | 96.68 |
| ^3B1 | 3 | 0.3387106 | 9.21678 | 74338.380 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2314580 | 6.29829 | 50799.150 | 89.26 |
| ^1B2 | 2 | 0.3366376 | 9.16038 | 73883.423 | 90.29 |
| ^1B2 | 3 | 0.3420663 | 9.30810 | 75074.877 | 89.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2296385 | 6.24878 | 50399.835 | 96.42 |
| ^3B2 | 2 | 0.3323188 | 9.04285 | 72935.547 | 96.68 |
| ^3B2 | 3 | 0.3387106 | 9.21678 | 74338.380 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4160785 | 11.32207 | 91318.669 | 89.73 |
| ^1A2 | 2 | 0.4179215 | 11.37222 | 91723.161 | 89.88 |
| ^1A2 | 3 | 0.4586540 | 12.48061 | 100662.916 | 89.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4129808 | 11.23778 | 90638.816 | 95.89 |
| ^3A2 | 2 | 0.4173376 | 11.35633 | 91595.016 | 95.72 |
| ^3A2 | 3 | 0.4597629 | 12.51079 | 100906.298 | 96.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3255352650
2 ^1A1 -106.2320376272
3 ^1A1 -106.1739121735
1 ^3A1 -106.3329660106
2 ^3A1 -106.2371317224
3 ^3A1 -106.1756653960
1 ^1B1 -106.2462408262
2 ^1B1 -106.1410611400
3 ^1B1 -106.1356324730
1 ^3B1 -106.2480602381
2 ^3B1 -106.1453799795
3 ^3B1 -106.1389882008
1 ^1B2 -106.2462408262
2 ^1B2 -106.1410611400
3 ^1B2 -106.1356324730
1 ^3B2 -106.2480602381
2 ^3B2 -106.1453799795
3 ^3B2 -106.1389882008
1 ^1A2 -106.0616203109
2 ^1A2 -106.0597773094
3 ^1A2 -106.0190447898
1 ^3A2 -106.0647179489
2 ^3A2 -106.0603611818
3 ^3A2 -106.0179358594
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 620.516 103.165
Date and time (Linux) : Wed Oct 9 16:46:13 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 21 seconds
Total wall time used in DALTON: 1 minute 43 seconds
Date and time (Linux) : Wed Oct 9 16:46:13 2019
Host name : nazare063.cluster
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