loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/LIF/DZ/lif_lif-28.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8597 lines
366 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 16:41:51 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.75515130 Isotope 1
3 : 0.00000000 0.00000000 -2.04484870 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 -2.0448487008
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.248934 0.000000 1.000000 0.000000
IC 11.248934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44926.84 MHz ( 1.498598 cm-1)
@ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383141 -2.508778 -1.594290 -0.715032 -0.181391
-0.106568
Huckel EWMO eigenvalues for symmetry : 2
-0.736844 -0.123156
Huckel EWMO eigenvalues for symmetry : 3
-0.736844 -0.123156
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:41:51 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -106.853252791 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.976074
@ MULPOP Li 0.72; F -0.72;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.921088042 7.53D-01 -6.78D-02 4 1 1 0
Virial theorem: -V/T = 2.011714
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.940654778 8.13D-02 -1.96D-02 4 1 1 0
Virial theorem: -V/T = 2.000389
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.941423887 1.71D-02 -7.69D-04 4 1 1 0
Virial theorem: -V/T = 1.999355
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.941493202 2.91D-03 -6.93D-05 4 1 1 0
Virial theorem: -V/T = 1.999410
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.941495494 4.80D-04 -2.29D-06 4 1 1 0
Virial theorem: -V/T = 1.999425
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.941495551 1.30D-04 -5.65D-08 4 1 1 0
Virial theorem: -V/T = 1.999428
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.941495553 1.82D-05 -2.65D-09 4 1 1 0
Virial theorem: -V/T = 1.999427
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.941495553 3.02D-06 -4.19D-11 4 1 1 0
Virial theorem: -V/T = 1.999427
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.941495553 3.63D-07 -7.11D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.941495553337 3.63D-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 -26.11934853 -2.43674894 -1.38466516 -0.50060309 -0.00023745
0.08625925 0.15471436 0.30019343 0.36821324 0.53072044
0.77390772 1.70246729 2.44964747 4.14723498 4.15171833
8.39652100
2 B1 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952
4.14520516
3 B2 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952
4.14520516
4 A2 0.36821324 4.15171833
E(LUMO) : -0.00023745 au (symmetry 1)
- E(HOMO) : -0.47551868 au (symmetry 3)
------------------------------------------
gap : 0.47528123 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.941495553337
@ Nuclear repulsion: 9.642857142857
@ Electronic energy: -116.584352696194
@ Final gradient norm: 0.000000363397
Date and time (Linux) : Wed Oct 9 16:41:51 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0005 1.0008 -0.0860 -0.1157 -0.1520 -0.1220 -0.4256
2 Li :s 0.0012 0.0137 0.0258 0.0664 -0.0804 -0.1002 -1.3025
3 Li :s -0.0002 -0.0034 0.0009 -0.0566 0.8900 0.4558 1.5683
4 Li :pz 0.0008 -0.0062 0.0399 0.0641 -0.1815 -0.4500 0.6740
5 Li :pz -0.0002 0.0028 -0.0052 -0.0558 -0.4265 1.0843 -0.3006
6 Li :dxx -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445
7 Li :dyy -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445
8 Li :dzz 0.0001 -0.0038 0.0070 -0.0144 0.0250 -0.0564 -0.1758
9 F :s 1.0006 -0.0008 -0.0102 -0.0070 0.0014 -0.0109 0.0018
10 F :s 0.0036 0.0309 0.9410 -0.0914 -0.0231 -0.1161 -0.0312
11 F :s -0.0022 -0.0020 0.0340 0.0281 -0.0249 0.0838 -0.0095
12 F :pz -0.0005 -0.0198 -0.0400 -0.9228 0.0222 -0.0253 -0.0394
13 F :pz 0.0006 0.0063 -0.0133 -0.0790 0.0114 -0.0850 0.0289
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2838 0.0000 -0.3379 -1.1392 0.4700 0.6137 -0.1317
2 Li :s 0.7765 0.0000 -0.8315 -4.4672 0.9442 1.5126 -0.3927
3 Li :s -0.7723 0.0000 0.4544 -0.2144 -0.1969 -0.2481 -0.0341
4 Li :pz 0.7799 0.0000 -1.3473 -0.3346 0.0999 1.1003 -0.0491
5 Li :pz -0.4806 0.0000 0.4135 0.1661 -0.1492 -0.2936 0.0318
6 Li :dxx 0.2649 -0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040
7 Li :dyy 0.2649 0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040
8 Li :dzz -0.2836 0.0000 -0.7489 1.1097 -0.2914 0.1803 0.1142
9 F :s -0.0028 0.0000 -0.0737 -0.0140 -0.0215 0.7537 -0.0169
10 F :s -0.1326 0.0000 0.1273 0.0527 -0.1019 3.0539 -0.0804
11 F :s -0.0272 -0.0000 1.3536 0.2627 0.1512 -4.8518 0.0920
12 F :pz 0.1959 -0.0000 0.0287 -0.0872 -1.3887 -0.1133 0.0460
13 F :pz 0.1124 0.0000 -0.1878 -0.3697 1.8434 0.3842 -0.0934
14 F :dxx 0.0019 -0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868
15 F :dyy 0.0019 0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868
16 F :dzz -0.0023 -0.0000 -0.0226 -0.0056 -0.0001 0.1549 0.5826
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853
2 Li :px 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397
3 Li :dxz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684
4 F :px -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553
5 F :px -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036
6 F :dxz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853
2 Li :py 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397
3 Li :dyz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684
4 F :py -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553
5 F :py -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036
6 F :dyz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9997 -0.0456
2 F :dxy -0.0069 1.0007
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:41:51 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1553187242930250
Iter. 1: Coupled cluster CC2 energy : -107.1550751096367406
Iter. 2: Coupled cluster CC2 energy : -107.1581446261068891
Iter. 3: Coupled cluster CC2 energy : -107.1593791275773242
Iter. 4: Coupled cluster CC2 energy : -107.1594369311117418
Iter. 5: Coupled cluster CC2 energy : -107.1594286793374096
Iter. 6: Coupled cluster CC2 energy : -107.1594405886616386
Iter. 7: Coupled cluster CC2 energy : -107.1594448780737281
Iter. 8: Coupled cluster CC2 energy : -107.1594435736770379
Iter. 9: Coupled cluster CC2 energy : -107.1594433791763521
Iter. 10: Coupled cluster CC2 energy : -107.1594433933717028
Iter. 11: Coupled cluster CC2 energy : -107.1594432447435281
Iter. 12: Coupled cluster CC2 energy : -107.1594431942684906
Iter. 13: Coupled cluster CC2 energy : -107.1594432209276988
Iter. 14: Coupled cluster CC2 energy : -107.1594432236263827
CC2 energy converged to within 0.10D-07 is -107.159443223626
Final 2-norm of the CC vector function: 4.41454626D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9414955533
Total MP2 energy: -107.1553187243
Total CC2 energy: -107.1594432236
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2044782011 5.5641348927
2 0.2690900536 7.3223128346
3 0.2765817660 7.5261727002
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.954965022526082
@@ 1 2 -106.890353170061317
@@ 1 3 -106.882861457621132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0995 %
Double Excitation Contribution : 7.9005 %
||T1||/||T2|| : 3.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893565 |
| 1 1 | 2 4 | 38 | | 0.290676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.092502 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.076275 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.070929 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.080110 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.092562 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.059109 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.070929 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.080110 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.092562 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.059109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0308 %
Double Excitation Contribution : 6.9692 %
||T1||/||T2|| : 3.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.644330 |
| 2 2 | 2 1 | 50 | | 0.212167 |
| 3 3 | 1 1 | 54 | | -0.644330 |
| 3 3 | 2 1 | 55 | | -0.212167 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.057782 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.075901 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073869 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062549 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062549 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.057782 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.075901 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5661 %
Double Excitation Contribution : 8.4339 %
||T1||/||T2|| : 3.2950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.658452 |
| 3 3 | 1 1 | 54 | | 0.658452 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.060106 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073953 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074180 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.102899 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.062876 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.063442 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.062876 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.063442 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.060106 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.073953 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058082
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2034761325 5.5368672196
2 0.2630201113 7.1571413035
3 0.2674514877 7.2777251892
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.955967091104114
@@ 1 2 -106.896423112326502
@@ 1 3 -106.891991735932251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7956 %
Double Excitation Contribution (+/-): 1.1984 % / 2.0059 %
||T1||/||T2|| : 5.4961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.910701 |
| 1 1 | 2 4 | 38 | | 0.305423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.044493 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.039061 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.035894 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.036145 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040575 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043297 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047094 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.035894 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.036145 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040575 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043297 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6440 %
Double Excitation Contribution (+/-): 1.0299 % / 1.3260 %
||T1||/||T2|| : 6.4378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.643882 |
| 2 2 | 2 1 | 50 | | 0.245907 |
| 3 3 | 1 1 | 54 | | 0.643882 |
| 3 3 | 2 1 | 55 | | 0.245907 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.035041 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.044543 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4786 %
Double Excitation Contribution (+/-): 0.7090 % / 1.8124 %
||T1||/||T2|| : 6.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.653839 |
| 2 2 | 2 1 | 50 | | -0.228369 |
| 3 3 | 1 1 | 54 | | 0.653839 |
| 3 3 | 2 1 | 55 | | 0.228369 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036260 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.049897 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.032925 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.032122 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.032925 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.032122 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031758
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2007389474 5.4623846243
2 0.2741449046 7.4598623271
3 0.2916352299 7.9357982909
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.958704276202283
@@ 2 2 -106.885298319071268
@@ 2 3 -106.867807993692182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0432 %
Double Excitation Contribution : 7.9568 %
||T1||/||T2|| : 3.4012
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 | 21 | | 0.892286 |
| 1 2 | 2 1 | 22 | | 0.294135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.076092 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.065128 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083447 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.094402 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.101828 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062574 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.069738 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.079124 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.088849 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.056484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191878
Printed all double excitations greater than 0.056415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3524 %
Double Excitation Contribution : 7.6476 %
||T1||/||T2|| : 3.4751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.907702 |
| 2 1 | 2 4 | 17 | | 0.300520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077997 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077800 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094177 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059637 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070886 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074933 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092427 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059624 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.088924 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.076584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192200
Printed all double excitations greater than 0.055309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7813 %
Double Excitation Contribution : 7.2187 %
||T1||/||T2|| : 3.5851
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 | 21 | | -0.258170 |
| 1 2 | 2 1 | 22 | | 0.882220 |
| 1 2 | 3 1 | 23 | | 0.242101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.064591 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.076749 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.076407 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099701 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062783 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.064359 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.065353 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083785 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.056794 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.067490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192646
Printed all double excitations greater than 0.053735
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2002868395 5.4500821416
2 0.2729764059 7.4280658620
3 0.2880744273 7.8389039233
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.959156384134161
@@ 2 2 -106.886466817695691
@@ 2 3 -106.871368796290398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1532 %
Double Excitation Contribution (+/-): 0.8940 % / 1.9528 %
||T1||/||T2|| : 5.8419
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 | 21 | | 0.910277 |
| 1 2 | 2 1 | 22 | | 0.317339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.038625 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.038296 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043559 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.035462 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051585 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.035494 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.035285 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.040287 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041869 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0797 %
Double Excitation Contribution (+/-): 1.0135 % / 1.9068 %
||T1||/||T2|| : 5.7656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.924355 |
| 2 1 | 2 4 | 17 | | 0.321615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037984 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043649 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047448 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035984 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.035290 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038065 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043108 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046956 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.044730 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.039160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3949 %
Double Excitation Contribution (+/-): 0.8125 % / 1.7926 %
||T1||/||T2|| : 6.1144
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 | 21 | | -0.280956 |
| 1 2 | 2 1 | 22 | | 0.888897 |
| 1 2 | 3 1 | 23 | | 0.258856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.032425 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.035535 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037946 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046561 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.032633 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037089 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041969 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.033988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032281
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2007389474 5.4623846243
2 0.2741449046 7.4598623271
3 0.2916352299 7.9357982909
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.958704276202283
@@ 3 2 -106.885298319071268
@@ 3 3 -106.867807993692182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0432 %
Double Excitation Contribution : 7.9568 %
||T1||/||T2|| : 3.4012
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 | 23 | | 0.892286 |
| 1 3 | 2 1 | 24 | | 0.294135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.088849 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.056484 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083447 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.094402 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.101828 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062574 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.076092 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.065128 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.069738 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.079124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191878
Printed all double excitations greater than 0.056415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3524 %
Double Excitation Contribution : 7.6476 %
||T1||/||T2|| : 3.4751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.907702 |
| 3 1 | 2 4 | 17 | | 0.300520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070886 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074933 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092427 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059624 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077997 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077800 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094177 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059637 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.088924 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.076584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192200
Printed all double excitations greater than 0.055309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7813 %
Double Excitation Contribution : 7.2187 %
||T1||/||T2|| : 3.5851
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 | 23 | | -0.258170 |
| 1 3 | 2 1 | 24 | | 0.882220 |
| 1 3 | 3 1 | 25 | | 0.242101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.067490 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.064591 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.064359 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.065353 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083785 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.056794 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.076749 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.076407 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099701 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192646
Printed all double excitations greater than 0.053735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2002868395 5.4500821416
2 0.2729764059 7.4280658620
3 0.2880744273 7.8389039233
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.959156384134161
@@ 3 2 -106.886466817695691
@@ 3 3 -106.871368796290383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1532 %
Double Excitation Contribution (+/-): 0.8940 % / 1.9528 %
||T1||/||T2|| : 5.8419
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 | 23 | | 0.910277 |
| 1 3 | 2 1 | 24 | | 0.317339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045284 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.038296 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043559 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051585 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.038625 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.035494 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.040287 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.035462 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.035285 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0797 %
Double Excitation Contribution (+/-): 1.0135 % / 1.9068 %
||T1||/||T2|| : 5.7656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.924355 |
| 3 1 | 2 4 | 17 | | 0.321615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035984 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038065 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046956 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037984 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043649 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047448 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.044730 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.039160 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.035290 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3949 %
Double Excitation Contribution (+/-): 0.8125 % / 1.7926 %
||T1||/||T2|| : 6.1144
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 | 23 | | -0.280956 |
| 1 3 | 2 1 | 24 | | 0.888897 |
| 1 3 | 3 1 | 25 | | 0.258856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.033988 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.032425 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.032633 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041969 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.035535 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037946 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046561 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032281
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690909378 7.3223368967
2 0.2706262961 7.3641161215
3 0.3694920517 10.0543901803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.890352285797590
@@ 4 2 -106.888816927490623
@@ 4 3 -106.789951171965598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3077 %
Double Excitation Contribution : 7.6923 %
||T1||/||T2|| : 3.4641
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 | 14 | | 0.641828 |
| 2 3 | 2 1 | 15 | | 0.211343 |
| 3 2 | 1 1 | 9 | | 0.641814 |
| 3 2 | 2 1 | 10 | | 0.211338 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.060437 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061337 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072087 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063812 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063811 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.060438 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061338 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192154
Printed all double excitations greater than 0.055470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6625 %
Double Excitation Contribution : 7.3375 %
||T1||/||T2|| : 3.5537
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 | 14 | | -0.643633 |
| 2 3 | 2 1 | 15 | | -0.209859 |
| 3 2 | 1 1 | 9 | | 0.643686 |
| 3 2 | 2 1 | 10 | | 0.209877 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.059636 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071858 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.064025 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064030 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.059631 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4492 %
Double Excitation Contribution : 7.5508 %
||T1||/||T2|| : 3.4991
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 | 14 | | -0.209424 |
| 2 3 | 2 1 | 15 | | 0.642631 |
| 3 2 | 1 1 | 9 | | -0.209405 |
| 3 2 | 2 1 | 10 | | 0.642570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.060413 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062064 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.065603 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.069620 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.060417 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062071 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.065607 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.069627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192301
Printed all double excitations greater than 0.054957
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2674517319 7.2777318331
2 0.2700715042 7.3490194651
3 0.3679416582 10.0122018278
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.891991491774007
@@ 4 2 -106.889371719421320
@@ 4 3 -106.791501565438878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4786 %
Double Excitation Contribution (+/-): 0.7090 % / 1.8123 %
||T1||/||T2|| : 6.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.653833 |
| 2 3 | 2 1 | 15 | | 0.228361 |
| 3 2 | 1 1 | 9 | | 0.653848 |
| 3 2 | 2 1 | 10 | | 0.228367 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036299 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032090 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032090 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3238 %
Double Excitation Contribution (+/-): 0.7377 % / 1.9384 %
||T1||/||T2|| : 6.0305
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 | 14 | | 0.658922 |
| 2 3 | 2 1 | 15 | | 0.216969 |
| 3 2 | 1 1 | 9 | | -0.658849 |
| 3 2 | 2 1 | 10 | | -0.216946 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037005 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3260 %
Double Excitation Contribution (+/-): 0.8049 % / 1.8690 %
||T1||/||T2|| : 6.0331
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 | 14 | | -0.227264 |
| 2 3 | 2 1 | 15 | | 0.652878 |
| 3 2 | 1 1 | 9 | | -0.227296 |
| 3 2 | 2 1 | 10 | | 0.652985 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034734 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032705
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1594432236263827
Iter. 1: Coupled cluster CCSD energy : -107.1516617109044773
Iter. 2: Coupled cluster CCSD energy : -107.1538900685956150
Iter. 3: Coupled cluster CCSD energy : -107.1552371917661333
Iter. 4: Coupled cluster CCSD energy : -107.1551331398718645
Iter. 5: Coupled cluster CCSD energy : -107.1550896277275342
Iter. 6: Coupled cluster CCSD energy : -107.1550633717944265
Iter. 7: Coupled cluster CCSD energy : -107.1550519868304860
Iter. 8: Coupled cluster CCSD energy : -107.1550489618557123
Iter. 9: Coupled cluster CCSD energy : -107.1550495839756252
Iter. 10: Coupled cluster CCSD energy : -107.1550497193250777
Iter. 11: Coupled cluster CCSD energy : -107.1550498339491924
Iter. 12: Coupled cluster CCSD energy : -107.1550498337090289
CCSD energy converged to within 0.10D-07 is -107.155049833709
Final 2-norm of the CC vector function: 1.72350832D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1594432236
Total CCSD energy: -107.1550498337
+--------------------------------------------+
! 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: 3130
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 0.2448833159 6.6636139953
2 0.2966178178 8.0713814047
3 0.3158619902 8.5950419719
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.910166517818595
@@ 1 2 -106.858432015872864
@@ 1 3 -106.839187843536706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4732 %
Double Excitation Contribution : 4.5268 %
||T1||/||T2|| : 4.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.889693 |
| 1 1 | 2 4 | 38 | | 0.342844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.061106 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070348 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.049137 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066598 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050331 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.049137 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066598 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4244 %
Double Excitation Contribution : 4.5756 %
||T1||/||T2|| : 4.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.633359 |
| 2 2 | 2 1 | 50 | | 0.257856 |
| 3 3 | 1 1 | 54 | | -0.633359 |
| 3 3 | 2 1 | 55 | | -0.257856 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.056732 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064782 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.044584 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.042934 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.042934 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.056732 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064782 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.044584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2093 %
Double Excitation Contribution : 4.7907 %
||T1||/||T2|| : 4.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.662544 |
| 3 3 | 1 1 | 54 | | 0.662544 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.051689 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062373 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046232 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.056691 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.047580 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.047580 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.051689 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062373 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.046232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043775
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2424635193 6.5977679808
2 0.2865617629 7.7977422308
3 0.2929982161 7.9728870300
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.912586314400471
@@ 1 2 -106.868488070785745
@@ 1 3 -106.862051617651801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3778 %
Double Excitation Contribution (+/-): 0.5005 % / 1.1217 %
||T1||/||T2|| : 7.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.891785 |
| 1 1 | 2 4 | 38 | | 0.356275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028289 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.035176 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027761 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033486 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027761 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6820 %
Double Excitation Contribution (+/-): 0.5109 % / 0.8071 %
||T1||/||T2|| : 8.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.618632 |
| 2 2 | 2 1 | 50 | | 0.293788 |
| 3 3 | 1 1 | 54 | | 0.618632 |
| 3 3 | 2 1 | 55 | | 0.293788 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025749 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.023462 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.3060 % / 1.1171 %
||T1||/||T2|| : 8.3229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.634304 |
| 2 2 | 2 1 | 50 | | -0.276848 |
| 3 3 | 1 1 | 54 | | 0.634304 |
| 3 3 | 2 1 | 55 | | 0.276848 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.027049 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.027797 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025583 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025583 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.027049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2333460871 6.3496700304
2 0.3093894662 8.4189156344
3 0.3204580916 8.7201082536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.921703746594432
@@ 2 2 -106.845660367542109
@@ 2 3 -106.834591742114938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1731 %
Double Excitation Contribution : 4.8269 %
||T1||/||T2|| : 4.4404
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 | 21 | | 0.891192 |
| 1 2 | 2 1 | 22 | | 0.335531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.048521 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.052634 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.048889 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.063429 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084628 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063221 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.050076 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.066207 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.048541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4821 %
Double Excitation Contribution : 4.5179 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.891169 |
| 2 1 | 2 4 | 17 | | 0.375885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.043724 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.050050 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068209 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050429 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.046832 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.065714 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049749 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.057857 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4430 %
Double Excitation Contribution : 4.5570 %
||T1||/||T2|| : 4.5765
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 | 21 | | -0.295037 |
| 1 2 | 2 1 | 22 | | 0.866816 |
| 1 2 | 3 1 | 23 | | 0.292621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.051679 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.046656 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.055071 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081935 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062882 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.042731 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061545 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.048357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042694
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2308004504 6.2803997315
2 0.3068442358 8.3496563920
3 0.3157976127 8.5932901720
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.924249383313366
@@ 2 2 -106.848205597944641
@@ 2 3 -106.839252221001004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4351 %
Double Excitation Contribution (+/-): 0.3863 % / 1.1786 %
||T1||/||T2|| : 7.9311
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 | 21 | | 0.893026 |
| 1 2 | 2 1 | 22 | | 0.366442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | -0.026425 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.029765 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041565 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.031512 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.025407 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027563 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4793 %
Double Excitation Contribution (+/-): 0.4280 % / 1.0927 %
||T1||/||T2|| : 8.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.893434 |
| 2 1 | 2 4 | 17 | | 0.400067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.025963 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033352 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025023 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027573 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033112 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.024981 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.028615 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.034839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5296 %
Double Excitation Contribution (+/-): 0.3561 % / 1.1143 %
||T1||/||T2|| : 8.1860
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 | 21 | | -0.331403 |
| 1 2 | 2 1 | 22 | | 0.856774 |
| 1 2 | 3 1 | 23 | | 0.308722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.025614 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.026827 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037811 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030655 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2333460871 6.3496700304
2 0.3093894662 8.4189156344
3 0.3204580916 8.7201082536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.921703746594432
@@ 3 2 -106.845660367542109
@@ 3 3 -106.834591742114938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1731 %
Double Excitation Contribution : 4.8269 %
||T1||/||T2|| : 4.4404
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 | 23 | | 0.891192 |
| 1 3 | 2 1 | 24 | | 0.335531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.066207 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.048541 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.048889 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.063429 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084628 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063221 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.048521 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.052634 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.050076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4821 %
Double Excitation Contribution : 4.5179 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.891169 |
| 3 1 | 2 4 | 17 | | 0.375885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.046832 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.065714 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049749 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.043724 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.050050 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068209 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050429 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.057857 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4430 %
Double Excitation Contribution : 4.5570 %
||T1||/||T2|| : 4.5765
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 | 23 | | -0.295037 |
| 1 3 | 2 1 | 24 | | 0.866816 |
| 1 3 | 3 1 | 25 | | 0.292621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.051679 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.042731 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061545 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.048357 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.046656 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.055071 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081935 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2308004504 6.2803997315
2 0.3068442358 8.3496563920
3 0.3157976127 8.5932901720
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.924249383313352
@@ 3 2 -106.848205597944641
@@ 3 3 -106.839252221001004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4351 %
Double Excitation Contribution (+/-): 0.3863 % / 1.1786 %
||T1||/||T2|| : 7.9311
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 | 23 | | 0.893026 |
| 1 3 | 2 1 | 24 | | 0.366442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033411 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.029765 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041565 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.031512 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | -0.026425 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.025407 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4793 %
Double Excitation Contribution (+/-): 0.4280 % / 1.0927 %
||T1||/||T2|| : 8.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.893434 |
| 3 1 | 2 4 | 17 | | 0.400067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033112 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.024981 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025963 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033352 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025023 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.028615 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.034839 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5296 %
Double Excitation Contribution (+/-): 0.3561 % / 1.1143 %
||T1||/||T2|| : 8.1860
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 | 23 | | -0.331403 |
| 1 3 | 2 1 | 24 | | 0.856774 |
| 1 3 | 3 1 | 25 | | 0.308722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.025614 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030782 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.026827 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037811 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024252
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.2966179529 8.0713850800
2 0.2980004932 8.1090059141
3 0.3985182990 10.8442345498
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.858431880806393
@@ 4 2 -106.857049340551612
@@ 4 3 -106.756531534670060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0995 %
Double Excitation Contribution : 4.9005 %
||T1||/||T2|| : 4.4052
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 | 14 | | 0.632283 |
| 2 3 | 2 1 | 15 | | 0.257409 |
| 3 2 | 1 1 | 9 | | 0.632284 |
| 3 2 | 2 1 | 10 | | 0.257410 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059419 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048116 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048116 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3872 %
Double Excitation Contribution : 4.6128 %
||T1||/||T2|| : 4.5474
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 | 14 | | -0.633521 |
| 2 3 | 2 1 | 15 | | -0.257141 |
| 3 2 | 1 1 | 9 | | 0.633520 |
| 3 2 | 2 1 | 10 | | 0.257140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.044088 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058604 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.044088 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047903 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047903 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2016 %
Double Excitation Contribution : 4.7984 %
||T1||/||T2|| : 4.4542
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 | 14 | | -0.269689 |
| 2 3 | 2 1 | 15 | | 0.628603 |
| 3 2 | 1 1 | 9 | | -0.269682 |
| 3 2 | 2 1 | 10 | | 0.628586 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048539 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.047146 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059397 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048540 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.047147 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043811
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.2929931977 7.9727504748
2 0.2973818838 8.0921726968
3 0.3963346729 10.7848150589
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.862056635961366
@@ 4 2 -106.857667949923894
@@ 4 3 -106.758715160850500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.3060 % / 1.1171 %
||T1||/||T2|| : 8.3227
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 | 14 | | 0.634303 |
| 2 3 | 2 1 | 15 | | 0.276844 |
| 3 2 | 1 1 | 9 | | 0.634304 |
| 3 2 | 2 1 | 10 | | 0.276844 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029244 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4897 %
Double Excitation Contribution (+/-): 0.3189 % / 1.1913 %
||T1||/||T2|| : 8.0755
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 | 14 | | 0.642658 |
| 2 3 | 2 1 | 15 | | 0.263129 |
| 3 2 | 1 1 | 9 | | -0.642661 |
| 3 2 | 2 1 | 10 | | -0.263130 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.030087 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.030087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4780 %
Double Excitation Contribution (+/-): 0.3570 % / 1.1649 %
||T1||/||T2|| : 8.0439
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 | 14 | | -0.292537 |
| 2 3 | 2 1 | 15 | | 0.628716 |
| 3 2 | 1 1 | 9 | | -0.292538 |
| 3 2 | 2 1 | 10 | | 0.628718 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028901 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024674
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1550498337090289
Iter. 1: Coupled cluster CC3 energy : -107.1590237870348687
Iter. 2: Coupled cluster CC3 energy : -107.1585134485886783
Iter. 3: Coupled cluster CC3 energy : -107.1586319196308068
Iter. 4: Coupled cluster CC3 energy : -107.1586751035223415
Iter. 5: Coupled cluster CC3 energy : -107.1586854147649319
Iter. 6: Coupled cluster CC3 energy : -107.1586847158180973
Iter. 7: Coupled cluster CC3 energy : -107.1586845047578862
Iter. 8: Coupled cluster CC3 energy : -107.1586845057544224
CC3 energy converged to within 0.10D-07 is -107.158684505754
Final 2-norm of the CC vector function: 7.37750302D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1550498337
Total CC3 energy: -107.1586845058
+--------------------------------------------+
! 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: 3130
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= 0.315862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2412774358 6.5654930054
2 0.2974463742 8.0939275689
3 0.3130293441 8.5179617510
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.917407070003662
@@ 1 2 -106.861238131602320
@@ 1 3 -106.845655161664524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7551 %
Double Excitation Contribution : 9.2449 %
||T1||/||T2|| : 3.1332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.870186 |
| 1 1 | 2 4 | 38 | | 0.323495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.096175 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070963 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077848 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.090822 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103133 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077848 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.090822 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4031 %
Double Excitation Contribution : 7.5969 %
||T1||/||T2|| : 3.4876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621705 |
| 2 2 | 2 1 | 50 | | 0.257222 |
| 3 3 | 1 1 | 54 | | -0.621705 |
| 3 3 | 2 1 | 55 | | -0.257222 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084007 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083932 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062060 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062060 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084007 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5628 %
Double Excitation Contribution : 9.4372 %
||T1||/||T2|| : 3.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.647506 |
| 3 3 | 1 1 | 54 | | 0.647506 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082105 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083834 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.107182 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.073709 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.070604 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.073709 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.070604 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082105 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190329
Printed all double excitations greater than 0.061440
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= 0.313029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241293 6.565907
2 0.297454 8.094130
3 0.313043 8.518324
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.845641859538404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7683 %
Double Excitation Contribution : 9.2317 %
||T1||/||T2|| : 3.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.870257 |
| 1 1 | 2 4 | 38 | | 0.323503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.096093 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070954 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077749 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.090731 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103066 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077749 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.090731 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4098 %
Double Excitation Contribution : 7.5902 %
||T1||/||T2|| : 3.4892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621740 |
| 2 2 | 2 1 | 50 | | 0.257204 |
| 3 3 | 1 1 | 54 | | -0.621740 |
| 3 3 | 2 1 | 55 | | -0.257204 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083955 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083907 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062027 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062027 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083955 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192260
Printed all double excitations greater than 0.055101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5754 %
Double Excitation Contribution : 9.4246 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.647552 |
| 3 3 | 1 1 | 54 | | 0.647552 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082043 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083792 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.107064 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.073645 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.070562 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.073645 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.070562 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082043 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061399
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= 0.297454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241367 6.567921
2 0.297470 8.094559
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.861214910021886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8407 %
Double Excitation Contribution : 9.1593 %
||T1||/||T2|| : 3.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.870597 |
| 1 1 | 2 4 | 38 | | 0.323671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.095684 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.071012 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077135 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.090170 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102665 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077135 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.090170 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190621
Printed all double excitations greater than 0.060529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4455 %
Double Excitation Contribution : 7.5545 %
||T1||/||T2|| : 3.4982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621893 |
| 2 2 | 2 1 | 50 | | 0.257182 |
| 3 3 | 1 1 | 54 | | -0.621893 |
| 3 3 | 2 1 | 55 | | -0.257182 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083661 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083739 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061839 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061839 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083661 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192297
Printed all double excitations greater than 0.054971
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241623 6.574907
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241623 6.574904
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.917061232171591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.871577 |
| 1 1 | 2 4 | 38 | | 0.324683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.094257 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.071134 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.075099 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.088289 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101298 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.075099 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.088289 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.292998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2396809646 6.5220508154
2 0.2892728621 7.8715149923
3 0.2948249422 8.0225947772
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.919003541160194
@@ 1 2 -106.869411643647069
@@ 1 3 -106.863859563542874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2638 %
Double Excitation Contribution (+/-): 1.4003 % / 2.3359 %
||T1||/||T2|| : 5.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.887874 |
| 1 1 | 2 4 | 38 | | 0.340611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.045012 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039168 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042482 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.045773 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046380 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052307 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039168 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042482 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.045773 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046380 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6158 %
Double Excitation Contribution (+/-): 1.1214 % / 1.2627 %
||T1||/||T2|| : 6.3987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.617257 |
| 2 2 | 2 1 | 50 | | 0.291480 |
| 3 3 | 1 1 | 54 | | 0.617257 |
| 3 3 | 2 1 | 55 | | 0.291480 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034641 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.045279 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.034914 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031652 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.034914 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031652 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution (+/-): 0.5731 % / 1.9917 %
||T1||/||T2|| : 6.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630560 |
| 2 2 | 2 1 | 50 | | -0.275705 |
| 3 3 | 1 1 | 54 | | 0.630560 |
| 3 3 | 2 1 | 55 | | 0.275705 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036326 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.049594 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038218 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036134 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038218 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036134 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
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= 0.294825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239667 6.521659
2 0.289286 7.871865
3 0.294838 8.022952
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.863846418971576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2598 %
Double Excitation Contribution (+/-): 1.4021 % / 2.3382 %
||T1||/||T2|| : 5.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.887859 |
| 1 1 | 2 4 | 38 | | 0.340608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.045040 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039203 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042516 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.045805 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046402 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052329 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039203 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042516 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.045805 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046402 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6158 %
Double Excitation Contribution (+/-): 1.1214 % / 1.2627 %
||T1||/||T2|| : 6.3987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.617258 |
| 2 2 | 2 1 | 50 | | 0.291481 |
| 3 3 | 1 1 | 54 | | 0.617258 |
| 3 3 | 2 1 | 55 | | 0.291481 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034641 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.045279 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.034914 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031652 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.034914 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031652 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution (+/-): 0.5731 % / 1.9917 %
||T1||/||T2|| : 6.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630560 |
| 2 2 | 2 1 | 50 | | -0.275705 |
| 3 3 | 1 1 | 54 | | 0.630560 |
| 3 3 | 2 1 | 55 | | 0.275705 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036326 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.049594 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038218 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036134 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038218 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036134 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
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= 0.289286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239708 6.522776
2 0.289276 7.871588
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.869408959432576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2714 %
Double Excitation Contribution (+/-): 1.3973 % / 2.3313 %
||T1||/||T2|| : 5.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.887928 |
| 1 1 | 2 4 | 38 | | 0.340596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.044953 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039101 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042427 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.045711 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046336 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052261 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039101 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042427 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.045711 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046336 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6190 %
Double Excitation Contribution (+/-): 1.1197 % / 1.2613 %
||T1||/||T2|| : 6.4030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.617274 |
| 2 2 | 2 1 | 50 | | 0.291469 |
| 3 3 | 1 1 | 54 | | 0.617274 |
| 3 3 | 2 1 | 55 | | 0.291469 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034618 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.045220 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.034878 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031632 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.034878 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031632 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030861
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239895 6.527866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239897 6.527918
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.918787911892665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3772 %
Double Excitation Contribution (+/-): 1.3482 % / 2.2746 %
||T1||/||T2|| : 5.1578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.888211 |
| 1 1 | 2 4 | 38 | | 0.341260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.044343 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.038179 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041470 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044854 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045662 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051619 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.038179 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041470 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044854 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045662 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038067
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.320458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2322060669 6.3186485017
2 0.3083083417 8.3894967411
3 0.3221631969 8.7665065294
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.926478438874639
@@ 2 2 -106.850376164055575
@@ 2 3 -106.836521308844553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0406 %
Double Excitation Contribution : 8.9594 %
||T1||/||T2|| : 3.1877
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 | 21 | | 0.872153 |
| 1 2 | 2 1 | 22 | | 0.323501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.078617 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080770 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.097333 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.114782 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062217 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.074022 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087271 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.098334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5228 %
Double Excitation Contribution : 8.4772 %
||T1||/||T2|| : 3.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.871375 |
| 2 1 | 2 4 | 17 | | 0.371131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077358 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085843 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099995 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073147 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083355 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097860 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.086930 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191335
Printed all double excitations greater than 0.058231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0085 %
Double Excitation Contribution : 7.9915 %
||T1||/||T2|| : 3.3931
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 | 21 | | -0.283065 |
| 1 2 | 2 1 | 22 | | 0.853367 |
| 1 2 | 3 1 | 23 | | 0.284266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.074818 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.083824 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107628 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062432 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.065955 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072999 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087820 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.065453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191842
Printed all double excitations greater than 0.056539
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= 0.322163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232201 6.318507
2 0.308302 8.389326
3 0.322160 8.766432
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.836524037666109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0342 %
Double Excitation Contribution : 8.9658 %
||T1||/||T2|| : 3.1865
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 | 21 | | 0.872123 |
| 1 2 | 2 1 | 22 | | 0.323481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.078656 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080819 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.097377 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.114817 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062220 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.074072 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087316 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.098368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5170 %
Double Excitation Contribution : 8.4830 %
||T1||/||T2|| : 3.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.871341 |
| 2 1 | 2 4 | 17 | | 0.371130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077405 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085886 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100028 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073195 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083399 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097893 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.086967 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0035 %
Double Excitation Contribution : 7.9965 %
||T1||/||T2|| : 3.3920
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 | 21 | | -0.283044 |
| 1 2 | 2 1 | 22 | | 0.853349 |
| 1 2 | 3 1 | 23 | | 0.284257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.074856 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.083857 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107654 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062435 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.065994 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.073035 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087847 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.065483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056556
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= 0.308302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232240 6.319575
2 0.308336 8.390248
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.850348557568893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0856 %
Double Excitation Contribution : 8.9144 %
||T1||/||T2|| : 3.1965
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 | 21 | | 0.872382 |
| 1 2 | 2 1 | 22 | | 0.323563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.078334 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080440 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.097024 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.114548 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062250 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.073630 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086909 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.098076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5650 %
Double Excitation Contribution : 8.4350 %
||T1||/||T2|| : 3.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.871603 |
| 2 1 | 2 4 | 17 | | 0.371163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077008 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085506 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099749 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072771 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083008 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097611 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.086673 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058086
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232453 6.325361
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232453 6.325355
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.926231983369561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
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 | 21 | | 0.873613 |
| 1 2 | 2 1 | 22 | | 0.324181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.076710 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.078537 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095235 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113182 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062398 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.071284 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084731 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.096495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.315798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2306707170 6.2768695066
2 0.3065249812 8.3409690331
3 0.3180130555 8.6535754370
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.928013788742675
@@ 2 2 -106.852159524564513
@@ 2 3 -106.840671450255471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8212 %
Double Excitation Contribution (+/-): 0.9107 % / 2.2682 %
||T1||/||T2|| : 5.5189
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 | 21 | | 0.889255 |
| 1 2 | 2 1 | 22 | | 0.353504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.039778 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039427 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047671 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057493 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037812 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040330 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044589 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044290 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8848 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1176 %
||T1||/||T2|| : 5.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.886977 |
| 2 1 | 2 4 | 17 | | 0.396803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041498 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041780 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049811 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037096 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039503 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042300 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044075 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049741 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.043954 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2272 %
Double Excitation Contribution (+/-): 0.7679 % / 2.0050 %
||T1||/||T2|| : 5.9215
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 | 21 | | -0.314309 |
| 1 2 | 2 1 | 22 | | 0.857002 |
| 1 2 | 3 1 | 23 | | 0.302516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.034962 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041371 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050789 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.036462 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036737 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
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= 0.318013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230691 6.277409
2 0.306517 8.340739
3 0.318031 8.654065
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.840653471402121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8212 %
Double Excitation Contribution (+/-): 0.9107 % / 2.2682 %
||T1||/||T2|| : 5.5189
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 | 21 | | 0.889251 |
| 1 2 | 2 1 | 22 | | 0.353512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.039778 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039427 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047671 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057493 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037812 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040330 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044589 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044290 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8817 %
Double Excitation Contribution (+/-): 0.9987 % / 2.1196 %
||T1||/||T2|| : 5.5739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.886958 |
| 2 1 | 2 4 | 17 | | 0.396800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041533 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041804 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049836 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037129 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039531 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042330 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044098 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049762 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.043976 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2272 %
Double Excitation Contribution (+/-): 0.7679 % / 2.0050 %
||T1||/||T2|| : 5.9215
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 | 21 | | -0.314321 |
| 1 2 | 2 1 | 22 | | 0.856997 |
| 1 2 | 3 1 | 23 | | 0.302518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.034962 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041371 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050789 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.036462 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036737 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
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= 0.306517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230690 6.277408
2 0.306542 8.341431
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.852142559688531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8356 %
Double Excitation Contribution (+/-): 0.9056 % / 2.2588 %
||T1||/||T2|| : 5.5319
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 | 21 | | 0.889319 |
| 1 2 | 2 1 | 22 | | 0.353540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.039665 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039291 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047542 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057398 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037656 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040173 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044444 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044180 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8986 %
Double Excitation Contribution (+/-): 0.9925 % / 2.1089 %
||T1||/||T2|| : 5.5895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.887060 |
| 2 1 | 2 4 | 17 | | 0.396789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041369 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041677 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049717 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036946 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039353 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042161 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043972 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049637 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.043844 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035222
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230849 6.281727
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230851 6.281763
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.927833952454549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9456 %
Double Excitation Contribution (+/-): 0.8666 % / 2.1877 %
||T1||/||T2|| : 5.6338
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 | 21 | | 0.889615 |
| 1 2 | 2 1 | 22 | | 0.354268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.038791 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.038244 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046539 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056647 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.036469 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038943 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043334 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043296 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034954
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.320458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2322060669 6.3186485018
2 0.3083083417 8.3894967411
3 0.3221631969 8.7665065294
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.926478438874625
@@ 3 2 -106.850376164055575
@@ 3 3 -106.836521308844539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0406 %
Double Excitation Contribution : 8.9594 %
||T1||/||T2|| : 3.1877
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 | 23 | | 0.872153 |
| 1 3 | 2 1 | 24 | | 0.323501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.098334 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080770 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.097333 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.114782 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062217 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.078617 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.074022 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5228 %
Double Excitation Contribution : 8.4772 %
||T1||/||T2|| : 3.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.871375 |
| 3 1 | 2 4 | 17 | | 0.371131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073147 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083355 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097860 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077358 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085843 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099995 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.086930 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191335
Printed all double excitations greater than 0.058231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0085 %
Double Excitation Contribution : 7.9915 %
||T1||/||T2|| : 3.3931
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 | 23 | | -0.283065 |
| 1 3 | 2 1 | 24 | | 0.853367 |
| 1 3 | 3 1 | 25 | | 0.284266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.065453 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.065955 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072999 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087820 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.074818 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.083824 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107628 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191842
Printed all double excitations greater than 0.056539
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= 0.322163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232201 6.318507
2 0.308302 8.389326
3 0.322160 8.766432
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.836524037666109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0342 %
Double Excitation Contribution : 8.9658 %
||T1||/||T2|| : 3.1865
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 | 23 | | 0.872123 |
| 1 3 | 2 1 | 24 | | 0.323481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.098368 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080819 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.097377 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.114817 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062220 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.078656 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.074072 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5170 %
Double Excitation Contribution : 8.4830 %
||T1||/||T2|| : 3.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.871341 |
| 3 1 | 2 4 | 17 | | 0.371130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073195 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083399 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097893 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077405 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085886 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100028 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.086967 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0035 %
Double Excitation Contribution : 7.9965 %
||T1||/||T2|| : 3.3920
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 | 23 | | -0.283044 |
| 1 3 | 2 1 | 24 | | 0.853349 |
| 1 3 | 3 1 | 25 | | 0.284257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.065483 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.065994 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.073035 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087847 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.074856 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.083857 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107654 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056556
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= 0.308302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232240 6.319575
2 0.308336 8.390248
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.850348557568879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0856 %
Double Excitation Contribution : 8.9144 %
||T1||/||T2|| : 3.1965
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 | 23 | | 0.872382 |
| 1 3 | 2 1 | 24 | | 0.323563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.098076 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080440 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.097024 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.114548 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062250 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.078334 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.073630 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5650 %
Double Excitation Contribution : 8.4350 %
||T1||/||T2|| : 3.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.871603 |
| 3 1 | 2 4 | 17 | | 0.371163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072771 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083008 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097611 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077008 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085506 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099749 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.086673 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058086
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232453 6.325361
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232453 6.325355
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.926231983369561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3468 %
Double Excitation Contribution : 8.6532 %
||T1||/||T2|| : 3.2491
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 | 23 | | 0.873613 |
| 1 3 | 2 1 | 24 | | 0.324181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.096495 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.078537 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095235 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113182 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062398 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.076710 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.071284 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.315798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2306707170 6.2768695066
2 0.3065249812 8.3409690331
3 0.3180130555 8.6535754370
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.928013788742675
@@ 3 2 -106.852159524564513
@@ 3 3 -106.840671450255471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8212 %
Double Excitation Contribution (+/-): 0.9107 % / 2.2682 %
||T1||/||T2|| : 5.5189
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 | 23 | | 0.889255 |
| 1 3 | 2 1 | 24 | | 0.353504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050128 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039427 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047671 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057493 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.039778 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037812 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044589 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040330 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8848 %
Double Excitation Contribution (+/-): 0.9976 % / 2.1176 %
||T1||/||T2|| : 5.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.886977 |
| 3 1 | 2 4 | 17 | | 0.396803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037096 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042300 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049741 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041498 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041780 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049811 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.043954 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035731 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039503 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2272 %
Double Excitation Contribution (+/-): 0.7679 % / 2.0050 %
||T1||/||T2|| : 5.9215
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 | 23 | | -0.314309 |
| 1 3 | 2 1 | 24 | | 0.857002 |
| 1 3 | 3 1 | 25 | | 0.302516 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.036462 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044371 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.034962 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041371 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050789 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
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= 0.318013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230691 6.277409
2 0.306517 8.340739
3 0.318031 8.654065
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.840653471402121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8212 %
Double Excitation Contribution (+/-): 0.9107 % / 2.2682 %
||T1||/||T2|| : 5.5189
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 | 23 | | 0.889251 |
| 1 3 | 2 1 | 24 | | 0.353512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050128 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039427 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047671 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057493 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.039778 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037812 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044589 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040330 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8817 %
Double Excitation Contribution (+/-): 0.9987 % / 2.1196 %
||T1||/||T2|| : 5.5739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.886958 |
| 3 1 | 2 4 | 17 | | 0.396800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037129 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042330 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049762 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041533 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041804 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049836 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.043976 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035737 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039531 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2272 %
Double Excitation Contribution (+/-): 0.7679 % / 2.0050 %
||T1||/||T2|| : 5.9215
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 | 23 | | -0.314321 |
| 1 3 | 2 1 | 24 | | 0.856997 |
| 1 3 | 3 1 | 25 | | 0.302518 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.036462 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044371 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.034962 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041371 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050789 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
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= 0.306517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230690 6.277408
2 0.306542 8.341431
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.852142559688531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8356 %
Double Excitation Contribution (+/-): 0.9056 % / 2.2588 %
||T1||/||T2|| : 5.5319
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 | 23 | | 0.889319 |
| 1 3 | 2 1 | 24 | | 0.353540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050023 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039291 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047542 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057398 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.039665 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037656 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044444 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040173 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8986 %
Double Excitation Contribution (+/-): 0.9925 % / 2.1089 %
||T1||/||T2|| : 5.5895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.887060 |
| 3 1 | 2 4 | 17 | | 0.396789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036946 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042161 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049637 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041369 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041677 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049717 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.043844 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035738 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039353 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035222
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230849 6.281727
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230851 6.281763
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.927833952454549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9456 %
Double Excitation Contribution (+/-): 0.8666 % / 2.1877 %
||T1||/||T2|| : 5.6338
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 | 23 | | 0.889615 |
| 1 3 | 2 1 | 24 | | 0.354268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049196 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.038244 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046539 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056647 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.038791 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.036469 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043334 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038943 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.398518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2973317290 8.0908079155
2 0.2989150279 8.1338916714
3 0.3986998246 10.8491741124
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.861352776761024
@@ 4 2 -106.859769477815675
@@ 4 3 -106.759984681126838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4817 %
Double Excitation Contribution : 8.5183 %
||T1||/||T2|| : 3.2771
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 | 14 | | 0.618618 |
| 2 3 | 2 1 | 15 | | 0.255894 |
| 3 2 | 1 1 | 9 | | 0.618618 |
| 3 2 | 2 1 | 10 | | 0.255894 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.065279 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078834 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059941 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068655 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059941 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068655 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065279 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191292
Printed all double excitations greater than 0.058372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7166 %
Double Excitation Contribution : 8.2834 %
||T1||/||T2|| : 3.3275
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 | 14 | | -0.620165 |
| 2 3 | 2 1 | 15 | | -0.254632 |
| 3 2 | 1 1 | 9 | | 0.620165 |
| 3 2 | 2 1 | 10 | | 0.254632 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064223 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078325 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060066 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068776 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060066 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068776 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064223 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6038 %
Double Excitation Contribution : 8.3962 %
||T1||/||T2|| : 3.3031
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 | 14 | | -0.264150 |
| 2 3 | 2 1 | 15 | | 0.616726 |
| 3 2 | 1 1 | 9 | | -0.264144 |
| 3 2 | 2 1 | 10 | | 0.616714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062963 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.067479 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.066376 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077339 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062965 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.067480 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.066377 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057952
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= 0.398700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297331 8.090801
2 0.298915 8.133885
3 0.398700 10.849171
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.759984811619830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4817 %
Double Excitation Contribution : 8.5183 %
||T1||/||T2|| : 3.2771
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 | 14 | | 0.618618 |
| 2 3 | 2 1 | 15 | | 0.255895 |
| 3 2 | 1 1 | 9 | | 0.618618 |
| 3 2 | 2 1 | 10 | | 0.255895 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.065279 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078834 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059941 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068655 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059941 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068655 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065279 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191292
Printed all double excitations greater than 0.058372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7166 %
Double Excitation Contribution : 8.2834 %
||T1||/||T2|| : 3.3275
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 | 14 | | -0.620165 |
| 2 3 | 2 1 | 15 | | -0.254632 |
| 3 2 | 1 1 | 9 | | 0.620165 |
| 3 2 | 2 1 | 10 | | 0.254632 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064223 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078325 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060066 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068776 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060066 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068776 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064223 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6038 %
Double Excitation Contribution : 8.3962 %
||T1||/||T2|| : 3.3031
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 | 14 | | -0.264150 |
| 2 3 | 2 1 | 15 | | 0.616726 |
| 3 2 | 1 1 | 9 | | -0.264145 |
| 3 2 | 2 1 | 10 | | 0.616714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062963 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.067479 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.066376 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077339 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062965 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.067480 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.066377 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057952
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= 0.298915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297470 8.094582
2 0.299035 8.137145
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= 0.299035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297470 8.094579
2 0.299034 8.137143
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.859650007508307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7638 %
Double Excitation Contribution : 8.2362 %
||T1||/||T2|| : 3.3379
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 | 14 | | 0.619668 |
| 2 3 | 2 1 | 15 | | 0.256066 |
| 3 2 | 1 1 | 9 | | 0.619668 |
| 3 2 | 2 1 | 10 | | 0.256066 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063742 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077694 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058201 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067395 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058201 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067395 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063742 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191587
Printed all double excitations greater than 0.057398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0079 %
Double Excitation Contribution : 7.9921 %
||T1||/||T2|| : 3.3930
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 | 14 | | -0.621182 |
| 2 3 | 2 1 | 15 | | -0.254923 |
| 3 2 | 1 1 | 9 | | 0.621182 |
| 3 2 | 2 1 | 10 | | 0.254923 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062616 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077167 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.058287 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067490 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058287 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067490 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062616 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056541
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297471 8.094592
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.861213726308591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7673 %
Double Excitation Contribution : 8.2327 %
||T1||/||T2|| : 3.3387
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 | 14 | | 0.619672 |
| 2 3 | 2 1 | 15 | | 0.256086 |
| 3 2 | 1 1 | 9 | | 0.619672 |
| 3 2 | 2 1 | 10 | | 0.256086 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063721 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077680 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058184 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067380 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058184 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067380 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063721 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057385
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.396335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2947536485 8.0206547774
2 0.2985060709 8.1227633839
3 0.3970166794 10.8033734016
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.863930857224062
@@ 4 2 -106.860178434867379
@@ 4 3 -106.761667826330694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3265 %
Double Excitation Contribution (+/-): 0.5993 % / 2.0743 %
||T1||/||T2|| : 6.0335
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 | 14 | | 0.630278 |
| 2 3 | 2 1 | 15 | | 0.275442 |
| 3 2 | 1 1 | 9 | | 0.630278 |
| 3 2 | 2 1 | 10 | | 0.275442 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039678 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034149 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034149 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1994 %
Double Excitation Contribution (+/-): 0.6333 % / 2.1673 %
||T1||/||T2|| : 5.8913
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 | 14 | | 0.637620 |
| 2 3 | 2 1 | 15 | | 0.263408 |
| 3 2 | 1 1 | 9 | | -0.637620 |
| 3 2 | 2 1 | 10 | | -0.263408 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033623 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040635 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034701 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034701 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033623 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0656 %
Double Excitation Contribution (+/-): 0.7981 % / 2.1363 %
||T1||/||T2|| : 5.7514
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 | 14 | | -0.285549 |
| 2 3 | 2 1 | 15 | | 0.626473 |
| 3 2 | 1 1 | 9 | | -0.285549 |
| 3 2 | 2 1 | 10 | | 0.626475 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.035630 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038535 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.035630 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034260
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= 0.397017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294759 8.020801
2 0.298511 8.122909
3 0.397022 10.803522
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.761662357391032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3265 %
Double Excitation Contribution (+/-): 0.5993 % / 2.0743 %
||T1||/||T2|| : 6.0335
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 | 14 | | 0.630276 |
| 2 3 | 2 1 | 15 | | 0.275447 |
| 3 2 | 1 1 | 9 | | 0.630276 |
| 3 2 | 2 1 | 10 | | 0.275447 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039678 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034149 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034149 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1994 %
Double Excitation Contribution (+/-): 0.6333 % / 2.1673 %
||T1||/||T2|| : 5.8913
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 | 14 | | 0.637620 |
| 2 3 | 2 1 | 15 | | 0.263408 |
| 3 2 | 1 1 | 9 | | -0.637620 |
| 3 2 | 2 1 | 10 | | -0.263408 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033623 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040635 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034701 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034701 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033623 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0656 %
Double Excitation Contribution (+/-): 0.7981 % / 2.1364 %
||T1||/||T2|| : 5.7514
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 | 14 | | -0.285556 |
| 2 3 | 2 1 | 15 | | 0.626470 |
| 3 2 | 1 1 | 9 | | -0.285556 |
| 3 2 | 2 1 | 10 | | 0.626472 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.035630 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038534 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.035630 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034260
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= 0.298511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294826 8.022622
2 0.298622 8.125919
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= 0.298622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294827 8.022643
2 0.298623 8.125940
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.860061681574805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4299 %
Double Excitation Contribution (+/-): 0.5745 % / 1.9956 %
||T1||/||T2|| : 6.1571
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 | 14 | | 0.630613 |
| 2 3 | 2 1 | 15 | | 0.275549 |
| 3 2 | 1 1 | 9 | | 0.630613 |
| 3 2 | 2 1 | 10 | | 0.275549 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039063 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033474 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033474 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3049 %
Double Excitation Contribution (+/-): 0.6067 % / 2.0884 %
||T1||/||T2|| : 6.0087
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 | 14 | | 0.638022 |
| 2 3 | 2 1 | 15 | | 0.263405 |
| 3 2 | 1 1 | 9 | | -0.638022 |
| 3 2 | 2 1 | 10 | | -0.263405 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040009 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034024 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034024 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032833
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294825 8.022599
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.863859407714372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4332 %
Double Excitation Contribution (+/-): 0.5736 % / 1.9932 %
||T1||/||T2|| : 6.1611
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 | 14 | | 0.630626 |
| 2 3 | 2 1 | 15 | | 0.275553 |
| 3 2 | 1 1 | 9 | | 0.630626 |
| 3 2 | 2 1 | 10 | | 0.275553 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039039 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033453 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033453 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032043
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9414955533
Total MP2 energy: -107.1553187243
Total CC2 energy: -107.1594432236
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2044782 | 5.56413 | 44877.777 | 92.10 |
| ^1A1 | 2 | 0.2690901 | 7.32231 | 59058.440 | 93.03 |
| ^1A1 | 3 | 0.2765818 | 7.52617 | 60702.681 | 91.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2034761 | 5.53687 | 44657.849 | 96.80 |
| ^3A1 | 2 | 0.2630201 | 7.15714 | 57726.241 | 97.64 |
| ^3A1 | 3 | 0.2674515 | 7.27773 | 58698.816 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2007389 | 5.46238 | 44057.106 | 92.04 |
| ^1B1 | 2 | 0.2741449 | 7.45986 | 60167.851 | 92.35 |
| ^1B1 | 3 | 0.2916352 | 7.93580 | 64006.534 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2002868 | 5.45008 | 43957.880 | 97.15 |
| ^3B1 | 2 | 0.2729764 | 7.42807 | 59911.396 | 97.08 |
| ^3B1 | 3 | 0.2880744 | 7.83890 | 63225.028 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2007389 | 5.46238 | 44057.106 | 92.04 |
| ^1B2 | 2 | 0.2741449 | 7.45986 | 60167.851 | 92.35 |
| ^1B2 | 3 | 0.2916352 | 7.93580 | 64006.534 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2002868 | 5.45008 | 43957.880 | 97.15 |
| ^3B2 | 2 | 0.2729764 | 7.42807 | 59911.396 | 97.08 |
| ^3B2 | 3 | 0.2880744 | 7.83890 | 63225.028 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2690909 | 7.32234 | 59058.634 | 92.31 |
| ^1A2 | 2 | 0.2706263 | 7.36412 | 59395.606 | 92.66 |
| ^1A2 | 3 | 0.3694921 | 10.05439 | 81094.131 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2674517 | 7.27773 | 58698.870 | 97.48 |
| ^3A2 | 2 | 0.2700715 | 7.34902 | 59273.843 | 97.32 |
| ^3A2 | 3 | 0.3679417 | 10.01220 | 80753.859 | 97.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9549650225
2 ^1A1 -106.8903531701
3 ^1A1 -106.8828614576
1 ^3A1 -106.9559670911
2 ^3A1 -106.8964231123
3 ^3A1 -106.8919917359
1 ^1B1 -106.9587042762
2 ^1B1 -106.8852983191
3 ^1B1 -106.8678079937
1 ^3B1 -106.9591563841
2 ^3B1 -106.8864668177
3 ^3B1 -106.8713687963
1 ^1B2 -106.9587042762
2 ^1B2 -106.8852983191
3 ^1B2 -106.8678079937
1 ^3B2 -106.9591563841
2 ^3B2 -106.8864668177
3 ^3B2 -106.8713687963
1 ^1A2 -106.8903522858
2 ^1A2 -106.8888169275
3 ^1A2 -106.7899511720
1 ^3A2 -106.8919914918
2 ^3A2 -106.8893717194
3 ^3A2 -106.7915015654
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1594432236
Total CCSD energy: -107.1550498337
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2448833 | 6.66361 | 53745.675 | 95.47 |
| ^1A1 | 2 | 0.2966178 | 8.07138 | 65100.086 | 95.42 |
| ^1A1 | 3 | 0.3158620 | 8.59504 | 69323.693 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2424635 | 6.59777 | 53214.591 | 98.38 |
| ^3A1 | 2 | 0.2865618 | 7.79774 | 62893.037 | 98.68 |
| ^3A1 | 3 | 0.2929982 | 7.97289 | 64305.675 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2333461 | 6.34967 | 51213.546 | 95.17 |
| ^1B1 | 2 | 0.3093895 | 8.41892 | 67903.138 | 95.48 |
| ^1B1 | 3 | 0.3204581 | 8.72011 | 70332.421 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2308005 | 6.28040 | 50654.843 | 98.44 |
| ^3B1 | 2 | 0.3068442 | 8.34966 | 67344.525 | 98.48 |
| ^3B1 | 3 | 0.3157976 | 8.59329 | 69309.564 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2333461 | 6.34967 | 51213.546 | 95.17 |
| ^1B2 | 2 | 0.3093895 | 8.41892 | 67903.138 | 95.48 |
| ^1B2 | 3 | 0.3204581 | 8.72011 | 70332.421 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2308005 | 6.28040 | 50654.843 | 98.44 |
| ^3B2 | 2 | 0.3068442 | 8.34966 | 67344.525 | 98.48 |
| ^3B2 | 3 | 0.3157976 | 8.59329 | 69309.564 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2966180 | 8.07139 | 65100.115 | 95.10 |
| ^1A2 | 2 | 0.2980005 | 8.10901 | 65403.548 | 95.39 |
| ^1A2 | 3 | 0.3985183 | 10.84423 | 87464.656 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2929932 | 7.97275 | 64304.573 | 98.58 |
| ^3A2 | 2 | 0.2973819 | 8.09217 | 65267.779 | 98.49 |
| ^3A2 | 3 | 0.3963347 | 10.78482 | 86985.405 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9101665178
2 ^1A1 -106.8584320159
3 ^1A1 -106.8391878435
1 ^3A1 -106.9125863144
2 ^3A1 -106.8684880708
3 ^3A1 -106.8620516177
1 ^1B1 -106.9217037466
2 ^1B1 -106.8456603675
3 ^1B1 -106.8345917421
1 ^3B1 -106.9242493833
2 ^3B1 -106.8482055979
3 ^3B1 -106.8392522210
1 ^1B2 -106.9217037466
2 ^1B2 -106.8456603675
3 ^1B2 -106.8345917421
1 ^3B2 -106.9242493833
2 ^3B2 -106.8482055979
3 ^3B2 -106.8392522210
1 ^1A2 -106.8584318808
2 ^1A2 -106.8570493406
3 ^1A2 -106.7565315347
1 ^3A2 -106.8620566360
2 ^3A2 -106.8576679499
3 ^3A2 -106.7587151609
Total SCF energy: -106.9414955533
Total RSTAR energy: -107.1550498337
Total CC3 energy: -107.1586845058
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2416233 | 6.57490 | 53030.178 | 91.08 |
| ^1A1 | 2 | 0.2974696 | 8.09456 | 65287.029 | 92.45 |
| ^1A1 | 3 | 0.3130426 | 8.51832 | 68704.919 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2398966 | 6.52792 | 52651.216 | 96.38 |
| ^3A1 | 2 | 0.2892755 | 7.87159 | 63488.643 | 97.62 |
| ^3A1 | 3 | 0.2948381 | 8.02295 | 64709.480 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2324525 | 6.32535 | 51017.431 | 91.35 |
| ^1B1 | 2 | 0.3083359 | 8.39025 | 67671.918 | 91.56 |
| ^1B1 | 3 | 0.3221605 | 8.76643 | 70706.049 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2308506 | 6.28176 | 50665.840 | 96.95 |
| ^3B1 | 2 | 0.3065419 | 8.34143 | 67278.180 | 96.90 |
| ^3B1 | 3 | 0.3180310 | 8.65406 | 69799.743 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2324525 | 6.32535 | 51017.431 | 91.35 |
| ^1B2 | 2 | 0.3083359 | 8.39025 | 67671.918 | 91.56 |
| ^1B2 | 3 | 0.3221605 | 8.76643 | 70706.049 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2308506 | 6.28176 | 50665.840 | 96.95 |
| ^3B2 | 2 | 0.3065419 | 8.34143 | 67278.180 | 96.90 |
| ^3B2 | 3 | 0.3180310 | 8.65406 | 69799.743 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2974708 | 8.09459 | 65287.289 | 91.77 |
| ^1A2 | 2 | 0.2990345 | 8.13714 | 65630.486 | 92.01 |
| ^1A2 | 3 | 0.3986997 | 10.84917 | 87504.468 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2948251 | 8.02260 | 64706.629 | 97.43 |
| ^3A2 | 2 | 0.2986228 | 8.12594 | 65540.134 | 97.30 |
| ^3A2 | 3 | 0.3970221 | 10.80352 | 87136.289 | 97.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9170612322
2 ^1A1 -106.8612149100
3 ^1A1 -106.8456418595
1 ^3A1 -106.9187879119
2 ^3A1 -106.8694089594
3 ^3A1 -106.8638464190
1 ^1B1 -106.9262319834
2 ^1B1 -106.8503485576
3 ^1B1 -106.8365240377
1 ^3B1 -106.9278339525
2 ^3B1 -106.8521425597
3 ^3B1 -106.8406534714
1 ^1B2 -106.9262319834
2 ^1B2 -106.8503485576
3 ^1B2 -106.8365240377
1 ^3B2 -106.9278339525
2 ^3B2 -106.8521425597
3 ^3B2 -106.8406534714
1 ^1A2 -106.8612137263
2 ^1A2 -106.8596500075
3 ^1A2 -106.7599848116
1 ^3A2 -106.8638594077
2 ^3A2 -106.8600616816
3 ^3A2 -106.7616623574
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1025.970 139.279
Date and time (Linux) : Wed Oct 9 16:44:10 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 6 seconds
Total wall time used in DALTON: 2 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 16:44:10 2019
Host name : nazare065.cluster
Reference in New Issue View Git Blame Copy Permalink