loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
master
BSE-PES/Data/diatomics/LIF/DZ/lif_lif-10.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8045 lines
326 KiB
Plaintext
Raw Permalink 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 16:32:34 2019
Host name : nazare076.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 1.000
*******************************************************************
*********** 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 0.26969689 Isotope 1
3 : 0.00000000 0.00000000 -0.73030311 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 -0.7303031074
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.434813 0.000000 1.000000 0.000000
IC 1.434813 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 352226.39 MHz ( 11.749008 cm-1)
@ Nuclear repulsion energy : 27.000000000000 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 0.23636271 0.60077405 2.00396652
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.412946 -3.312766 -1.172966 -0.311519 -0.173064
-0.105938
Huckel EWMO eigenvalues for symmetry : 2
-0.749063 -0.110937
Huckel EWMO eigenvalues for symmetry : 3
-0.749063 -0.110937
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:32:34 2019
Host name : nazare076.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 -101.551466671 5.04D+00 -1.02D+02 4 1 1 0
Virial theorem: -V/T = 1.868398
@ MULPOP Li 0.34; F -0.34;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.462731296 2.38D+00 -1.91D+00 4 1 1 0
Virial theorem: -V/T = 1.976352
@ MULPOP Li -0.69; F 0.69;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -103.790360371 6.92D-01 -3.28D-01 4 1 1 0
Virial theorem: -V/T = 1.943969
@ MULPOP Li -0.42; F 0.42;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -103.822247016 1.68D-01 -3.19D-02 4 1 1 0
Virial theorem: -V/T = 1.950974
@ MULPOP Li -0.44; F 0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -103.829356637 4.74D-02 -7.11D-03 4 1 1 0
Virial theorem: -V/T = 1.951544
@ MULPOP Li -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 6 -103.830457013 1.51D-02 -1.10D-03 4 1 1 0
Virial theorem: -V/T = 1.951523
@ MULPOP Li -0.45; F 0.45;
-----------------------------------------------------------------------------
@ 7 -103.830600398 4.44D-03 -1.43D-04 4 1 1 0
Virial theorem: -V/T = 1.951555
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 8 -103.830605751 6.33D-04 -5.35D-06 4 1 1 0
Virial theorem: -V/T = 1.951504
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 9 -103.830605847 6.08D-05 -9.58D-08 4 1 1 0
Virial theorem: -V/T = 1.951500
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 10 -103.830605848 7.27D-06 -1.00D-09 4 1 1 0
Virial theorem: -V/T = 1.951500
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 11 -103.830605848 1.24D-06 -2.30D-11 4 1 1 0
Virial theorem: -V/T = 1.951500
@ MULPOP Li -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 12 -103.830605848 3.05D-07 -3.13D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -103.830605847639 3.05D-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 -27.10618030 -4.35479830 -1.75405152 -0.24829444 0.02068896
0.10024857 0.20911475 0.30801445 0.33320162 0.58236549
1.02879216 1.48100075 2.24215073 3.33786367 5.55986601
7.64626306
2 B1 -1.42366020 0.04122185 0.18581954 0.33324658 1.25060952
3.03091864
3 B2 -1.42366020 0.04122185 0.18581954 0.33324658 1.25060952
3.03091864
4 A2 0.33320162 3.33786367
E(LUMO) : 0.02068896 au (symmetry 1)
- E(HOMO) : -0.24829444 au (symmetry 1)
------------------------------------------
gap : 0.26898340 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.037 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -103.830605847639
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -130.830605847639
@ Final gradient norm: 0.000000304938
Date and time (Linux) : Wed Oct 9 16:32:34 2019
Host name : nazare076.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 -0.0035 -0.9924 0.3374 -0.2353 -0.0964 -0.1680 -0.2154
2 Li :s -0.0122 -0.3784 0.0512 -0.9482 -0.4669 -0.6445 -0.7383
3 Li :s 0.0006 0.0266 -0.0006 -0.1766 0.8921 1.4731 0.9623
4 Li :pz 0.0003 -0.0092 -0.0031 0.2742 0.1380 0.5188 -1.4349
5 Li :pz -0.0001 0.0103 0.0022 -0.0835 0.7719 -0.8149 0.7306
6 Li :dxx 0.0024 0.0709 -0.0149 0.0551 -0.0394 -0.1245 -0.1297
7 Li :dyy 0.0024 0.0709 -0.0149 0.0551 -0.0394 -0.1245 -0.1297
8 Li :dzz 0.0029 0.0990 -0.0083 0.0553 0.0124 -0.1062 -0.2256
9 F :s -1.0019 -0.0036 -0.0350 0.0590 0.0040 0.0318 0.0143
10 F :s -0.0114 -0.5450 -0.9668 0.4030 -0.0347 0.1592 0.2056
11 F :s 0.0095 0.5598 0.0025 -0.2799 -0.1854 -0.4197 0.3863
12 F :pz 0.0107 0.3769 -0.4892 -0.1130 -0.0606 -0.0724 0.2594
13 F :pz -0.0084 -0.3498 0.1358 0.3102 0.1091 0.1933 0.2891
14 F :dxx 0.0011 0.0064 -0.0145 0.0021 -0.0005 0.0049 -0.0069
15 F :dyy 0.0011 0.0064 -0.0145 0.0021 -0.0005 0.0049 -0.0069
16 F :dzz -0.0001 -0.0300 0.0185 0.0124 0.0050 0.0074 -0.0075
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2451 0.0000 0.8438 1.1642 -1.1378 2.8406 -0.0000
2 Li :s 0.1260 0.0000 3.2928 0.5373 -3.2297 7.3373 -0.0000
3 Li :s -0.2889 -0.0000 0.3843 0.0268 -0.1008 -0.5023 -0.0000
4 Li :pz 0.1786 -0.0000 0.8577 0.1407 0.7124 0.6376 -0.0000
5 Li :pz -0.1205 0.0000 -0.3283 -0.1199 -0.2217 -0.2368 0.0000
6 Li :dxx -0.2181 -0.4985 -1.0469 -0.0886 0.7399 -1.4626 -0.0572
7 Li :dyy -0.2181 0.4985 -1.0469 -0.0886 0.7399 -1.4626 0.0572
8 Li :dzz 0.6727 -0.0000 -0.7087 -0.3315 1.0617 -1.4765 0.0000
9 F :s -0.0191 0.0000 -0.0369 -0.2770 0.1347 0.7883 -0.0000
10 F :s -0.1921 0.0000 -0.2617 -1.4381 0.6966 2.9471 -0.0000
11 F :s -0.1680 -0.0000 -0.3681 0.9357 -0.6544 -5.5032 0.0000
12 F :pz 0.1778 -0.0000 0.0601 1.2339 1.2256 -0.1778 0.0000
13 F :pz -0.2217 0.0000 -0.7228 -0.2535 -2.1596 0.7247 -0.0000
14 F :dxx -0.0133 -0.0146 0.0154 -0.0914 0.0598 0.0267 0.5016
15 F :dyy -0.0133 0.0146 0.0154 -0.0914 0.0598 0.0267 -0.5016
16 F :dzz 0.0245 0.0000 -0.0105 0.0640 0.0197 0.2680 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px 0.0065 -0.0611 1.5525 -0.1608 -0.9679 0.1329
2 Li :px -0.0001 -0.9648 -0.9450 0.0907 0.3456 -0.0719
3 Li :dxz 0.0277 -0.0419 0.1307 -1.0712 -0.3566 -0.0823
4 F :px -1.1332 0.1181 -0.3097 0.0546 -1.2231 0.1665
5 F :px 0.1689 -0.0217 -0.2504 0.2440 2.1953 -0.1434
6 F :dxz 0.0862 -0.0070 0.0239 -0.0402 0.0300 1.0004
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py 0.0065 -0.0611 1.5525 -0.1608 -0.9679 0.1329
2 Li :py -0.0001 -0.9648 -0.9450 0.0907 0.3456 -0.0719
3 Li :dyz 0.0277 -0.0419 0.1307 -1.0712 -0.3566 -0.0823
4 F :py -1.1332 0.1181 -0.3097 0.0546 -1.2231 0.1665
5 F :py 0.1689 -0.0217 -0.2504 0.2440 2.1953 -0.1434
6 F :dyz 0.0862 -0.0070 0.0239 -0.0402 0.0300 1.0004
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9971 -0.1144
2 F :dxy -0.0291 1.0032
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:32:34 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -104.0023820155646206
Iter. 1: Coupled cluster CC2 energy : -104.0023642296704907
Iter. 2: Coupled cluster CC2 energy : -104.0032875972486579
Iter. 3: Coupled cluster CC2 energy : -104.0033464786080515
Iter. 4: Coupled cluster CC2 energy : -104.0033269512136513
Iter. 5: Coupled cluster CC2 energy : -104.0033267797944632
Iter. 6: Coupled cluster CC2 energy : -104.0033279666649264
Iter. 7: Coupled cluster CC2 energy : -104.0033276470429513
Iter. 8: Coupled cluster CC2 energy : -104.0033276080101388
Iter. 9: Coupled cluster CC2 energy : -104.0033275990855657
CC2 energy converged to within 0.10D-07 is -104.003327599086
Final 2-norm of the CC vector function: 6.87621707D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -103.8306058476
Total MP2 energy: -104.0023820156
Total CC2 energy: -104.0033275991
+--------------------------------------------+
! 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. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1320540953 3.5933747232
2 0.2163993171 5.8885249605
3 0.2767589345 7.5309937001
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.871273503802954
@@ 1 2 -103.786928281982924
@@ 1 3 -103.726568664589479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4168 %
Double Excitation Contribution : 2.5832 %
||T1||/||T2|| : 6.1410
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 | | 0.970137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.107785 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075669 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.040749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.032145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6734 %
Double Excitation Contribution : 1.3266 %
||T1||/||T2|| : 8.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.991911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.037381 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.084113 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.028224 |
| 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.027815 |
| 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.027815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6222 %
Double Excitation Contribution : 2.3778 %
||T1||/||T2|| : 6.4075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 4 | 39 | | 0.962806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.043959 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.035941 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.071438 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.034907 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.037430 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.038391 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.036647 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.036647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030840
--------------------------
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. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1044286846 2.8416490603
2 0.1906043427 5.1866080006
3 0.2353686808 6.4047076029
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.898898914445454
@@ 1 2 -103.812723256411374
@@ 1 3 -103.767958918333932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7760 %
Double Excitation Contribution (+/-): 0.0203 % / 0.2037 %
||T1||/||T2|| : 21.1074
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 | | 0.925395 |
| 1 1 | 2 4 | 38 | | 0.206892 |
| 1 1 | 3 4 | 39 | | -0.301458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.024782 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.011327 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.017884 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.014465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199776
Printed all double excitations greater than 0.009465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7238 %
Double Excitation Contribution (+/-): 0.0117 % / 0.2645 %
||T1||/||T2|| : 19.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.969239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.038464 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.024129 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.012071 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.012071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6777 %
Double Excitation Contribution (+/-): 0.0353 % / 0.2870 %
||T1||/||T2|| : 17.5866
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 | | 0.302793 |
| 1 1 | 3 4 | 39 | | 0.813540 |
| 1 1 | 4 4 | 40 | | 0.487261 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.020046 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.030784 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.018243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011354
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1542258185 4.1966980021
2 0.2763761097 7.5205765063
3 0.3763920834 10.2421495959
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.849101780593585
@@ 2 2 -103.726951489430846
@@ 2 3 -103.626935515653358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7247 %
Double Excitation Contribution : 3.2753 %
||T1||/||T2|| : 5.4343
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 | | 0.969904 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.103584 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.097420 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.039027 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.045813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1312 %
Double Excitation Contribution : 2.8688 %
||T1||/||T2|| : 5.8187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.969228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.049005 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.056542 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.044499 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.054823 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.036009 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.041580 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.065590 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.034911 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.054823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2686 %
Double Excitation Contribution : 3.7314 %
||T1||/||T2|| : 5.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | -0.974607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093355 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.067630 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.105910 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.063191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038634
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1088263997 2.9613169745
2 0.2303083156 6.2670080617
3 0.3431454145 9.3374617132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.894501199381580
@@ 2 2 -103.773019283515652
@@ 2 3 -103.660182184610647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7861 %
Double Excitation Contribution (+/-): 0.0146 % / 0.1993 %
||T1||/||T2|| : 21.6006
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 | | 0.861395 |
| 2 1 | 2 4 | 17 | | -0.494573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.009628 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.024554 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.022514 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.011235 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199786
Printed all double excitations greater than 0.009249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6049 %
Double Excitation Contribution (+/-): 0.0125 % / 0.3826 %
||T1||/||T2|| : 15.8768
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 | | 0.499861 |
| 2 1 | 2 4 | 17 | | 0.837136 |
| 2 1 | 3 4 | 18 | | 0.210221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.028879 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030182 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.025544 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.022243 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.016890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.199604
Printed all double excitations greater than 0.012572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7861 %
Double Excitation Contribution (+/-): 0.0157 % / 0.1982 %
||T1||/||T2|| : 21.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | -0.230039 |
| 2 1 | 3 4 | 18 | | 0.971652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011657 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.025390 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.017588 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.013564 |
| 2 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | 0.010300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199786
Printed all double excitations greater than 0.009250
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1542258185 4.1966980021
2 0.2763761097 7.5205765063
3 0.3763920834 10.2421495959
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.849101780593585
@@ 3 2 -103.726951489430846
@@ 3 3 -103.626935515653358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7247 %
Double Excitation Contribution : 3.2753 %
||T1||/||T2|| : 5.4343
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 | | 0.969904 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.103584 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.097420 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.039027 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.045813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1312 %
Double Excitation Contribution : 2.8688 %
||T1||/||T2|| : 5.8187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.969228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.049005 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.056542 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.044499 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.054823 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.036009 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.041580 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.065590 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.034911 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.054823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2686 %
Double Excitation Contribution : 3.7314 %
||T1||/||T2|| : 5.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | -0.974607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093355 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.067630 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.105910 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.063191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038634
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1088263997 2.9613169745
2 0.2303083156 6.2670080617
3 0.3431454145 9.3374617132
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.894501199381580
@@ 3 2 -103.773019283515666
@@ 3 3 -103.660182184610647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7861 %
Double Excitation Contribution (+/-): 0.0146 % / 0.1993 %
||T1||/||T2|| : 21.6006
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 | | 0.861395 |
| 3 1 | 2 4 | 17 | | -0.494573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.009628 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.024554 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.022514 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.011235 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199786
Printed all double excitations greater than 0.009249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6049 %
Double Excitation Contribution (+/-): 0.0125 % / 0.3826 %
||T1||/||T2|| : 15.8768
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 | | 0.499861 |
| 3 1 | 2 4 | 17 | | 0.837136 |
| 3 1 | 3 4 | 18 | | 0.210221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.028879 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030182 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.025544 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.022243 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.016890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.199604
Printed all double excitations greater than 0.012572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7861 %
Double Excitation Contribution (+/-): 0.0157 % / 0.1982 %
||T1||/||T2|| : 21.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | -0.230039 |
| 3 1 | 3 4 | 18 | | 0.971652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011657 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.025390 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.017588 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.013564 |
| 3 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | 0.010300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199786
Printed all double excitations greater than 0.009250
*******************************************************************************
--------------------------
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.544
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.545
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3593215318 9.7776362574
2 0.5815357009 15.8243913889
3 0.7233940902 19.6845545231
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.644006067262382
@@ 4 2 -103.421791898189269
@@ 4 3 -103.279933508907249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4606 %
Double Excitation Contribution : 5.5394 %
||T1||/||T2|| : 4.1295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.971876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.109879 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.094573 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.094573 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.115749 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.048536 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.050236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.194382
Printed all double excitations greater than 0.047072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0731 %
Double Excitation Contribution : 98.9269 %
||T1||/||T2|| : 0.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.103048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.993592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.020718
Printed all double excitations greater than 0.198924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0452 %
Double Excitation Contribution : 99.9548 %
||T1||/||T2|| : 0.0213
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 | | 0.014338 |
| 2 3 | 2 1 | 15 | | 0.004533 |
| 3 2 | 1 1 | 9 | | -0.014337 |
| 3 2 | 2 1 | 10 | | -0.004537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.706942 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.706942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004254
Printed all double excitations greater than 0.199955
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3339107512 9.0861737430
2 0.5789622795 15.7543650305
3 0.7233464558 19.6832583260
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.669416847875709
@@ 4 2 -103.424365319588205
@@ 4 3 -103.279981143272508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8684 %
Double Excitation Contribution (+/-): 0.0105 % / 0.1211 %
||T1||/||T2|| : 27.5466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.999229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.020472 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.016808 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.010098 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.008512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.199868
Printed all double excitations greater than 0.007256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0459 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9540 %
||T1||/||T2|| : 0.0214
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 | | 0.015071 |
| 3 2 | 1 1 | 9 | | -0.015073 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004284
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2579 %
Double Excitation Contribution (+/-): 0.0008 % / 99.7413 %
||T1||/||T2|| : 0.0508
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 | | -0.031940 |
| 2 3 | 2 1 | 15 | | 0.016337 |
| 3 2 | 1 1 | 9 | | 0.031887 |
| 3 2 | 2 1 | 10 | | -0.016347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.705575 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.706793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010157
Printed all double excitations greater than 0.199742
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 : -104.0033275990855657
Iter. 1: Coupled cluster CCSD energy : -104.0169057378352875
Iter. 2: Coupled cluster CCSD energy : -104.0214160830091714
Iter. 3: Coupled cluster CCSD energy : -104.0212491320578607
Iter. 4: Coupled cluster CCSD energy : -104.0212482624322234
Iter. 5: Coupled cluster CCSD energy : -104.0212467039120696
Iter. 6: Coupled cluster CCSD energy : -104.0212470987162447
Iter. 7: Coupled cluster CCSD energy : -104.0212472412464138
Iter. 8: Coupled cluster CCSD energy : -104.0212471441369217
Iter. 9: Coupled cluster CCSD energy : -104.0212471746110339
Iter. 10: Coupled cluster CCSD energy : -104.0212471673688412
CCSD energy converged to within 0.10D-07 is -104.021247167369
Final 2-norm of the CC vector function: 7.21855540D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -103.8306058476
Total RSTAR energy: -104.0033275991
Total CCSD energy: -104.0212471674
+--------------------------------------------+
! 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 0.1295453600 3.5251085635
2 0.2159444929 5.8761485632
3 0.2758752289 7.5069468469
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.891701807373011
@@ 1 2 -103.805302674511893
@@ 1 3 -103.745371938496106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5624 %
Double Excitation Contribution : 6.4376 %
||T1||/||T2|| : 3.8123
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 | | 0.949049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.149680 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.125961 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.103215 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.059160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193455
Printed all double excitations greater than 0.050745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8712 %
Double Excitation Contribution : 4.1288 %
||T1||/||T2|| : 4.8187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.976402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.086195 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.135738 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.074281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9353 %
Double Excitation Contribution : 6.0647 %
||T1||/||T2|| : 3.9356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 4 | 39 | | 0.942336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.062940 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.074920 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.077184 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.054134 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.070870 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.083263 |
| 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.053388 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.083263 |
| 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.053388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049253
--------------------------
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 0.1082205182 2.9448300996
2 0.1934621174 5.2643720064
3 0.2376867777 6.4677862294
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.913026649187373
@@ 1 2 -103.827785049978672
@@ 1 3 -103.783560389677660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3997 %
Double Excitation Contribution (+/-): 0.0218 % / 0.5784 %
||T1||/||T2|| : 12.8683
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 | | 0.927528 |
| 1 1 | 3 4 | 39 | | -0.297502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040440 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.023873 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035289 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025116 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.016532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1057 %
Double Excitation Contribution (+/-): 0.0112 % / 0.8831 %
||T1||/||T2|| : 10.5270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.970151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.070458 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.020228 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041236 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.022486 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.022486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9867 %
Double Excitation Contribution (+/-): 0.0369 % / 0.9764 %
||T1||/||T2|| : 9.8836
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 | | 0.286957 |
| 1 1 | 3 4 | 39 | | 0.821748 |
| 1 1 | 4 4 | 40 | | 0.476164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.032216 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.062244 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029414 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.032225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020133
*******************************************************************************
--------------------------
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 0.1506194976 4.0985650178
2 0.2721746155 7.4062480353
3 0.3345534896 9.1036635438
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.870627669803682
@@ 2 2 -103.749072551842644
@@ 2 3 -103.686693677785428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5330 %
Double Excitation Contribution : 8.4670 %
||T1||/||T2|| : 3.2879
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 | | 0.939579 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.160519 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.148715 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.084185 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072665 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.080457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7187 %
Double Excitation Contribution : 8.2813 %
||T1||/||T2|| : 3.3280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.935354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093970 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.117399 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092053 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.083875 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113083 |
| 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.058625 |
| 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.058625 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.083875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191540
Printed all double excitations greater than 0.057555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6502 %
Double Excitation Contribution : 61.3498 %
||T1||/||T2|| : 0.7937
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 | | 0.154365 |
| 2 1 | 3 4 | 18 | | -0.590298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.469800 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.180748 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.173541 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.485240 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.228828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.124339
Printed all double excitations greater than 0.156652
*******************************************************************************
--------------------------
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 0.1123951012 3.0584262829
2 0.2312739391 6.2932840145
3 0.3354001703 9.1267028972
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.908852066138508
@@ 2 2 -103.789973228271194
@@ 2 3 -103.685846997103013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3171 %
Double Excitation Contribution (+/-): 0.0157 % / 0.6672 %
||T1||/||T2|| : 12.0597
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 | | 0.862988 |
| 2 1 | 2 4 | 17 | | -0.487853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.016796 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.045243 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.040253 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.022394 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.022822 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.016796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6944 %
Double Excitation Contribution (+/-): 0.0116 % / 1.2941 %
||T1||/||T2|| : 8.6944
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 | | 0.484907 |
| 2 1 | 2 4 | 17 | | 0.841444 |
| 2 1 | 3 4 | 18 | | 0.206363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.054164 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.055896 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.040239 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.036241 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.028445 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.031639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4649 %
Double Excitation Contribution (+/-): 0.0279 % / 50.5071 %
||T1||/||T2|| : 0.9894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | -0.209789 |
| 2 1 | 3 4 | 18 | | 0.658216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.372031 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.180909 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.484856 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.213195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.140663
Printed all double excitations greater than 0.142176
*******************************************************************************
--------------------------
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 0.1506194976 4.0985650178
2 0.2721746155 7.4062480353
3 0.3345534896 9.1036635438
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.870627669803667
@@ 3 2 -103.749072551842644
@@ 3 3 -103.686693677785428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5330 %
Double Excitation Contribution : 8.4670 %
||T1||/||T2|| : 3.2879
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 | | 0.939579 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.160519 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.148715 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.084185 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072665 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.080457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7187 %
Double Excitation Contribution : 8.2813 %
||T1||/||T2|| : 3.3280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.935354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093970 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.117399 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092053 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.083875 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113083 |
| 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.058625 |
| 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.058625 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.083875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191540
Printed all double excitations greater than 0.057555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6502 %
Double Excitation Contribution : 61.3498 %
||T1||/||T2|| : 0.7937
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 | | 0.154365 |
| 3 1 | 3 4 | 18 | | -0.590298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.469800 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.180748 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.173541 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.485240 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.228828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.124339
Printed all double excitations greater than 0.156652
*******************************************************************************
--------------------------
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 0.1123951012 3.0584262829
2 0.2312739391 6.2932840145
3 0.3354001703 9.1267028972
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.908852066138508
@@ 3 2 -103.789973228271194
@@ 3 3 -103.685846997103013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3171 %
Double Excitation Contribution (+/-): 0.0157 % / 0.6672 %
||T1||/||T2|| : 12.0597
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 | | 0.862988 |
| 3 1 | 2 4 | 17 | | -0.487853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.016796 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.045243 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.040253 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.022394 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.022822 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.016796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6944 %
Double Excitation Contribution (+/-): 0.0116 % / 1.2941 %
||T1||/||T2|| : 8.6944
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 | | 0.484907 |
| 3 1 | 2 4 | 17 | | 0.841444 |
| 3 1 | 3 4 | 18 | | 0.206363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.054164 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.055896 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.040239 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.036241 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.028445 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.031639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4649 %
Double Excitation Contribution (+/-): 0.0279 % / 50.5071 %
||T1||/||T2|| : 0.9894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | -0.209789 |
| 3 1 | 3 4 | 18 | | 0.658216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.372031 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.180909 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.484856 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.213195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.140663
Printed all double excitations greater than 0.142176
*******************************************************************************
--------------------------
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 0.3045157006 8.2862937265
2 0.3984761129 10.8430866053
3 0.4383927040 11.9292723033
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.716731466785120
@@ 4 2 -103.622771054517088
@@ 4 3 -103.582854463370253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6084 %
Double Excitation Contribution : 54.3916 %
||T1||/||T2|| : 0.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.675229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.412210 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.355113 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.355113 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.280846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.135068
Printed all double excitations greater than 0.147501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4170 %
Double Excitation Contribution : 65.5830 %
||T1||/||T2|| : 0.7244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.586473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.616910 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.265086 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.265086 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.194904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.117332
Printed all double excitations greater than 0.161967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0287 %
Double Excitation Contribution : 99.9713 %
||T1||/||T2|| : 0.0169
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 | | 0.011359 |
| 3 2 | 1 1 | 9 | | -0.011359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.656436 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.257818 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.656436 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.257818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.003386
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
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 0.3343003313 9.0967747561
2 0.3366502731 9.1607199270
3 0.4424442057 12.0395192734
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.686946836082654
@@ 4 2 -103.684596894222935
@@ 4 3 -103.578802961645835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1388 %
Double Excitation Contribution (+/-): 0.0528 % / 99.8084 %
||T1||/||T2|| : 0.0373
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 | | -0.022481 |
| 2 3 | 2 1 | 15 | | 0.013482 |
| 3 2 | 1 1 | 9 | | 0.022481 |
| 3 2 | 2 1 | 10 | | -0.013482 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.657252 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.470699 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.470699 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.255282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.007452
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0915 %
Double Excitation Contribution (+/-): 0.0121 % / 0.8964 %
||T1||/||T2|| : 10.4437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.995338 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.057036 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.042252 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.034847 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.025801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3771 %
Double Excitation Contribution (+/-): 0.0390 % / 97.5839 %
||T1||/||T2|| : 0.1560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.150431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.641553 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.249914 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.641553 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.249914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.030836
Printed all double excitations greater than 0.197609
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 : -104.0212471673688412
Iter. 1: Coupled cluster CC3 energy : -104.0229478446986917
Iter. 2: Coupled cluster CC3 energy : -104.0230634730199739
Iter. 3: Coupled cluster CC3 energy : -104.0231392129734047
Iter. 4: Coupled cluster CC3 energy : -104.0231424312246702
Iter. 5: Coupled cluster CC3 energy : -104.0231409069278499
Iter. 6: Coupled cluster CC3 energy : -104.0231409209424953
Iter. 7: Coupled cluster CC3 energy : -104.0231409294707987
CC3 energy converged to within 0.10D-07 is -104.023140929471
Final 2-norm of the CC vector function: 1.74661867D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -103.8306058476
Total RSTAR energy: -104.0212471674
Total CC3 energy: -104.0231409295
+--------------------------------------------+
! 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= 0.275875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1296459727 3.5278463748
2 0.2157942631 5.8720606046
3 0.2757259316 7.5028842613
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.893494956756115
@@ 1 2 -103.807346666331625
@@ 1 3 -103.747414997874742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8894 %
Double Excitation Contribution : 7.1106 %
||T1||/||T2|| : 3.6144
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 | | 0.945492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157808 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131264 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112820 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6082 %
Double Excitation Contribution : 4.3918 %
||T1||/||T2|| : 4.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.974858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089581 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.139690 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.076338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9379 %
Double Excitation Contribution : 7.0621 %
||T1||/||T2|| : 3.6277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 4 | 39 | | 0.936462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.066560 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.080340 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.081737 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.054930 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.076412 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.095135 |
| 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.057466 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.095135 |
| 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.057466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192809
Printed all double excitations greater than 0.053149
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= 0.275726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129646 3.527847
2 0.215794 5.872061
3 0.275726 7.502885
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.747414972624398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8894 %
Double Excitation Contribution : 7.1106 %
||T1||/||T2|| : 3.6144
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 | | 0.945492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157808 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131264 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112820 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6082 %
Double Excitation Contribution : 4.3918 %
||T1||/||T2|| : 4.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.974858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089581 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.139690 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.076338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9379 %
Double Excitation Contribution : 7.0621 %
||T1||/||T2|| : 3.6277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 4 | 39 | | 0.936462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.066560 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.080340 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.081737 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.054930 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.076412 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.095135 |
| 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.057466 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.095135 |
| 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.057466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192809
Printed all double excitations greater than 0.053149
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= 0.215794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129656 3.528130
2 0.215799 5.872191
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.807341885190397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8990 %
Double Excitation Contribution : 7.1010 %
||T1||/||T2|| : 3.6170
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 | | 0.945542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157668 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131191 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112720 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192768
Printed all double excitations greater than 0.053296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6082 %
Double Excitation Contribution : 4.3918 %
||T1||/||T2|| : 4.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.974861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089583 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.139689 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.076337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129671 3.528525
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.893470002712704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9150 %
Double Excitation Contribution : 7.0850 %
||T1||/||T2|| : 3.6214
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 | | 0.945627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157448 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131077 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112516 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192785
Printed all double excitations greater than 0.053235
--------------------------
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= 0.237687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1091118135 2.9690834785
2 0.1939104513 5.2765717918
3 0.2379877181 6.4759752339
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.914029115989479
@@ 1 2 -103.829230478202291
@@ 1 3 -103.785153211393364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0233 % / 0.6217 %
||T1||/||T2|| : 12.4114
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 | | 0.927102 |
| 1 1 | 3 4 | 39 | | -0.297370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042061 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0314 %
Double Excitation Contribution (+/-): 0.0121 % / 0.9565 %
||T1||/||T2|| : 10.1115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.970282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.073699 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.021947 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041910 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.023435 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.023435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8630 %
Double Excitation Contribution (+/-): 0.0382 % / 1.0988 %
||T1||/||T2|| : 9.3247
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 | | 0.286044 |
| 1 1 | 3 4 | 39 | | 0.821430 |
| 1 1 | 4 4 | 40 | | 0.476108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.033489 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.067486 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.032104 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.033777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021326
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= 0.237988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109112 2.969084
2 0.193910 5.276572
3 0.237988 6.475975
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.785153205898212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0233 % / 0.6217 %
||T1||/||T2|| : 12.4114
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 | | 0.927102 |
| 1 1 | 3 4 | 39 | | -0.297370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042061 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0314 %
Double Excitation Contribution (+/-): 0.0121 % / 0.9565 %
||T1||/||T2|| : 10.1115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.970282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.073699 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.021947 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041910 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.023435 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.023435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8630 %
Double Excitation Contribution (+/-): 0.0382 % / 1.0988 %
||T1||/||T2|| : 9.3247
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 | | 0.286044 |
| 1 1 | 3 4 | 39 | | 0.821430 |
| 1 1 | 4 4 | 40 | | 0.476108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.033489 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.067486 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.032104 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.033777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021326
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= 0.193910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109108 2.968972
2 0.193908 5.276497
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.829233237893462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0233 % / 0.6217 %
||T1||/||T2|| : 12.4113
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 | | 0.927105 |
| 1 1 | 3 4 | 39 | | -0.297371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042062 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0314 %
Double Excitation Contribution (+/-): 0.0121 % / 0.9565 %
||T1||/||T2|| : 10.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.970280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.073699 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.021947 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041910 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.023435 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.023435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019684
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109100 2.968763
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.914040906435005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0233 % / 0.6217 %
||T1||/||T2|| : 12.4113
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 | | 0.927105 |
| 1 1 | 3 4 | 39 | | -0.297371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042062 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
*******************************************************************************
--------------------------
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= 0.334553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1505021268 4.0953711956
2 0.2719700044 7.4006802830
3 0.3254522605 8.8560065017
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.872638802712331
@@ 2 2 -103.751170925082945
@@ 2 3 -103.697688668999845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8189 %
Double Excitation Contribution : 9.1811 %
||T1||/||T2|| : 3.1452
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 | | 0.935417 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.169196 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153400 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090763 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074540 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0034 %
Double Excitation Contribution : 8.9966 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.930819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103433 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127127 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095624 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084237 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.118287 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4709 %
Double Excitation Contribution : 68.5291 %
||T1||/||T2|| : 0.6777
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 | | 0.163316 |
| 2 1 | 2 4 | 17 | | -0.118827 |
| 2 1 | 3 4 | 18 | | -0.523162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491702 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188453 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.519768 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.251238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112198
Printed all double excitations greater than 0.165565
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= 0.325452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150504 4.095415
2 0.271972 7.400736
3 0.325476 8.856657
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.697664765499312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8198 %
Double Excitation Contribution : 9.1802 %
||T1||/||T2|| : 3.1453
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 | | 0.935423 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.169182 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153399 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090756 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074538 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.930822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103422 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127123 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095623 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084239 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.118287 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190792
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4706 %
Double Excitation Contribution : 68.5294 %
||T1||/||T2|| : 0.6777
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 | | 0.163306 |
| 2 1 | 2 4 | 17 | | -0.118819 |
| 2 1 | 3 4 | 18 | | -0.523164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491703 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188455 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.519770 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.251239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112197
Printed all double excitations greater than 0.165565
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= 0.271972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150514 4.095698
2 0.271985 7.401082
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -103.751156160469961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8287 %
Double Excitation Contribution : 9.1713 %
||T1||/||T2|| : 3.1470
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 | | 0.935477 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.169073 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153342 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090688 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074525 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0117 %
Double Excitation Contribution : 8.9883 %
||T1||/||T2|| : 3.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.930869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103358 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127029 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095593 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084217 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.118238 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059961
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150536 4.096280
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.872605407746519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8505 %
Double Excitation Contribution : 9.1495 %
||T1||/||T2|| : 3.1511
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 | | 0.935596 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.168785 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153191 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090522 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074481 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190631
Printed all double excitations greater than 0.060496
*******************************************************************************
--------------------------
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= 0.335400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1131021289 3.0776654845
2 0.2315373706 6.3004523503
3 0.3232286960 8.7955002349
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.910038800567705
@@ 2 2 -103.791603558874712
@@ 2 3 -103.699912233455905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2556 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7277 %
||T1||/||T2|| : 11.5473
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 | | 0.862340 |
| 2 1 | 2 4 | 17 | | -0.488231 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047802 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041807 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024187 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.0124 % / 1.4083 %
||T1||/||T2|| : 8.3298
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 | | 0.484374 |
| 2 1 | 2 4 | 17 | | 0.841102 |
| 2 1 | 3 4 | 18 | | 0.206169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056486 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057689 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.042942 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037838 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.030986 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.032211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2650 %
Double Excitation Contribution (+/-): 0.0410 % / 84.6939 %
||T1||/||T2|| : 0.4244
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 | | 0.191628 |
| 2 1 | 2 4 | 17 | | -0.145453 |
| 2 1 | 3 4 | 18 | | 0.306854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485202 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.632318 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.296432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.078141
Printed all double excitations greater than 0.184103
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= 0.323229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113102 3.077649
2 0.231537 6.300436
3 0.323268 8.796556
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.699873419532750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2557 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7275 %
||T1||/||T2|| : 11.5483
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 | | 0.862343 |
| 2 1 | 2 4 | 17 | | -0.488228 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047795 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041805 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024183 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.0124 % / 1.4083 %
||T1||/||T2|| : 8.3298
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 | | 0.484370 |
| 2 1 | 2 4 | 17 | | 0.841103 |
| 2 1 | 3 4 | 18 | | 0.206173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056490 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057690 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.042937 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037837 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.030983 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.032211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2644 %
Double Excitation Contribution (+/-): 0.0410 % / 84.6945 %
||T1||/||T2|| : 0.4244
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 | | 0.191609 |
| 2 1 | 2 4 | 17 | | -0.145460 |
| 2 1 | 3 4 | 18 | | 0.306853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485203 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.632321 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.296433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.078139
Printed all double excitations greater than 0.184104
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= 0.231537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113095 3.077479
2 0.231542 6.300578
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -103.791598935487983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2560 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7273 %
||T1||/||T2|| : 11.5500
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 | | 0.862352 |
| 2 1 | 2 4 | 17 | | -0.488214 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047781 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041796 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024175 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5814 %
Double Excitation Contribution (+/-): 0.0124 % / 1.4062 %
||T1||/||T2|| : 8.3361
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 | | 0.484362 |
| 2 1 | 2 4 | 17 | | 0.841121 |
| 2 1 | 3 4 | 18 | | 0.206172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056453 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057647 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.042888 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037804 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.030952 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.032191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023821
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113099 3.077580
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.910041954410588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2582 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7252 %
||T1||/||T2|| : 11.5672
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 | | 0.862377 |
| 2 1 | 2 4 | 17 | | -0.488194 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047678 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041746 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024134 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017226
*******************************************************************************
--------------------------
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= 0.334553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1505021268 4.0953711956
2 0.2719700044 7.4006802830
3 0.3254522605 8.8560065017
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.872638802712331
@@ 3 2 -103.751170925082945
@@ 3 3 -103.697688668999845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8189 %
Double Excitation Contribution : 9.1811 %
||T1||/||T2|| : 3.1452
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 | | 0.935417 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.169196 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153400 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090763 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074540 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190598
Printed all double excitations greater than 0.060601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0034 %
Double Excitation Contribution : 8.9966 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.930819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103433 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127127 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095624 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084237 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.118287 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4709 %
Double Excitation Contribution : 68.5291 %
||T1||/||T2|| : 0.6777
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 | | 0.163316 |
| 3 1 | 2 4 | 17 | | -0.118827 |
| 3 1 | 3 4 | 18 | | -0.523162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491702 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188453 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.519768 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.251238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112198
Printed all double excitations greater than 0.165565
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= 0.325452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150504 4.095415
2 0.271972 7.400736
3 0.325476 8.856657
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.697664765499312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8198 %
Double Excitation Contribution : 9.1802 %
||T1||/||T2|| : 3.1453
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 | | 0.935423 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.169182 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153399 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090756 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074538 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0035 %
Double Excitation Contribution : 8.9965 %
||T1||/||T2|| : 3.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.930822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103422 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127123 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095623 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084239 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.118287 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190792
Printed all double excitations greater than 0.059988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4706 %
Double Excitation Contribution : 68.5294 %
||T1||/||T2|| : 0.6777
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 | | 0.163306 |
| 3 1 | 2 4 | 17 | | -0.118819 |
| 3 1 | 3 4 | 18 | | -0.523164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491703 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188455 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.519770 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.251239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.112197
Printed all double excitations greater than 0.165565
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= 0.271972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150514 4.095698
2 0.271985 7.401082
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -103.751156160469961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8287 %
Double Excitation Contribution : 9.1713 %
||T1||/||T2|| : 3.1470
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 | | 0.935477 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.169073 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153342 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090688 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074525 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190608
Printed all double excitations greater than 0.060568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0117 %
Double Excitation Contribution : 8.9883 %
||T1||/||T2|| : 3.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.930869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103358 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127029 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095593 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084217 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.118238 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059961
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150536 4.096280
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.872605407746519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8505 %
Double Excitation Contribution : 9.1495 %
||T1||/||T2|| : 3.1511
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 | | 0.935596 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.168785 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153191 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090522 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074481 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190631
Printed all double excitations greater than 0.060496
*******************************************************************************
--------------------------
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= 0.335400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1131021289 3.0776654845
2 0.2315373706 6.3004523503
3 0.3232286960 8.7955002349
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.910038800567705
@@ 3 2 -103.791603558874712
@@ 3 3 -103.699912233455905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2556 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7277 %
||T1||/||T2|| : 11.5473
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 | | 0.862340 |
| 3 1 | 2 4 | 17 | | -0.488231 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047802 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041807 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024187 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.0124 % / 1.4083 %
||T1||/||T2|| : 8.3298
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 | | 0.484374 |
| 3 1 | 2 4 | 17 | | 0.841102 |
| 3 1 | 3 4 | 18 | | 0.206169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056486 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057689 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.042942 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037838 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.030986 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.032211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2650 %
Double Excitation Contribution (+/-): 0.0410 % / 84.6939 %
||T1||/||T2|| : 0.4244
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 | | 0.191628 |
| 3 1 | 2 4 | 17 | | -0.145453 |
| 3 1 | 3 4 | 18 | | 0.306854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485202 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.632318 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.296432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.078141
Printed all double excitations greater than 0.184103
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= 0.323229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113102 3.077649
2 0.231537 6.300436
3 0.323268 8.796556
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.699873419532750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2557 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7275 %
||T1||/||T2|| : 11.5483
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 | | 0.862343 |
| 3 1 | 2 4 | 17 | | -0.488228 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047795 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041805 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024183 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.0124 % / 1.4083 %
||T1||/||T2|| : 8.3298
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 | | 0.484370 |
| 3 1 | 2 4 | 17 | | 0.841103 |
| 3 1 | 3 4 | 18 | | 0.206173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056490 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057690 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.042937 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037837 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.030983 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.032211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2644 %
Double Excitation Contribution (+/-): 0.0410 % / 84.6945 %
||T1||/||T2|| : 0.4244
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 | | 0.191609 |
| 3 1 | 2 4 | 17 | | -0.145460 |
| 3 1 | 3 4 | 18 | | 0.306853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485203 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.632321 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.296433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.078139
Printed all double excitations greater than 0.184104
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= 0.231537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113095 3.077479
2 0.231542 6.300578
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -103.791598935487983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2560 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7273 %
||T1||/||T2|| : 11.5500
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 | | 0.862352 |
| 3 1 | 2 4 | 17 | | -0.488214 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047781 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041796 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024175 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5814 %
Double Excitation Contribution (+/-): 0.0124 % / 1.4062 %
||T1||/||T2|| : 8.3361
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 | | 0.484362 |
| 3 1 | 2 4 | 17 | | 0.841121 |
| 3 1 | 3 4 | 18 | | 0.206172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056453 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057647 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.042888 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037804 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.030952 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.032191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023821
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113099 3.077580
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.910041954410588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2582 %
Double Excitation Contribution (+/-): 0.0167 % / 0.7252 %
||T1||/||T2|| : 11.5672
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 | | 0.862377 |
| 3 1 | 2 4 | 17 | | -0.488194 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047678 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041746 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024134 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017226
*******************************************************************************
--------------------------
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= 0.438393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986251188 8.1260028426
2 0.3914430195 10.6517063986
3 0.4283761508 11.6567080245
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.724515810662879
@@ 4 2 -103.631697910018630
@@ 4 3 -103.594764778717590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9679 %
Double Excitation Contribution : 60.0321 %
||T1||/||T2|| : 0.8160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.632080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.444080 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.375089 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.375089 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.126440
Printed all double excitations greater than 0.154961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2766 %
Double Excitation Contribution : 62.7234 %
||T1||/||T2|| : 0.7709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.610397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.602526 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.241592 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.241592 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.204122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.122109
Printed all double excitations greater than 0.158396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0254 %
Double Excitation Contribution : 99.9746 %
||T1||/||T2|| : 0.0160
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 | | 0.010710 |
| 3 2 | 1 1 | 9 | | -0.010710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.661518 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.243627 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.661518 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.243627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.003190
Printed all double excitations greater than 0.199975
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= 0.428376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298642 8.126469
2 0.391463 10.652242
3 0.428403 11.657445
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.594737682734817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9804 %
Double Excitation Contribution : 60.0196 %
||T1||/||T2|| : 0.8162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.632179 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.443982 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.375050 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.375050 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.126460
Printed all double excitations greater than 0.154945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2658 %
Double Excitation Contribution : 62.7342 %
||T1||/||T2|| : 0.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.610309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.602588 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.241645 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.241645 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.204117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.122091
Printed all double excitations greater than 0.158410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0254 %
Double Excitation Contribution : 99.9746 %
||T1||/||T2|| : 0.0160
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 | | 0.010710 |
| 3 2 | 1 1 | 9 | | -0.010710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.661518 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.243627 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.661518 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.243627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.003190
Printed all double excitations greater than 0.199975
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= 0.391463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298705 8.128163
2 0.391535 10.654200
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.631606276359278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0326 %
Double Excitation Contribution : 59.9674 %
||T1||/||T2|| : 0.8171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.632592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.443638 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.374885 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.374885 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.126543
Printed all double excitations greater than 0.154877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2344 %
Double Excitation Contribution : 62.7656 %
||T1||/||T2|| : 0.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.610051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.602745 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.241885 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.241885 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.204073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.122040
Printed all double excitations greater than 0.158450
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298855 8.132247
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298854 8.132241
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.724286560376143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.1651 %
Double Excitation Contribution : 59.8349 %
||T1||/||T2|| : 0.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.633637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.442868 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.374448 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.374448 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.126752
Printed all double excitations greater than 0.154706
*******************************************************************************
--------------------------
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= 0.442444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3227198034 8.7816525631
2 0.3371300771 9.1737760567
3 0.4326208070 11.7722109968
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.700421126048738
@@ 4 2 -103.686010852370146
@@ 4 3 -103.590520122460120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1234 %
Double Excitation Contribution (+/-): 0.0581 % / 99.8185 %
||T1||/||T2|| : 0.0352
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 | | -0.021073 |
| 2 3 | 2 1 | 15 | | 0.012952 |
| 3 2 | 1 1 | 9 | | 0.021073 |
| 3 2 | 2 1 | 10 | | -0.012952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658976 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472428 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472428 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.007026
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9796 %
Double Excitation Contribution (+/-): 0.0129 % / 1.0075 %
||T1||/||T2|| : 9.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.994779 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.060606 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044253 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.037343 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6294 %
Double Excitation Contribution (+/-): 0.0443 % / 97.3263 %
||T1||/||T2|| : 0.1643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.159004 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.646339 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.235599 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.646339 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.235599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.032431
Printed all double excitations greater than 0.197353
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= 0.432621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322750 8.782485
2 0.337130 9.173770
3 0.432647 11.772914
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.590494292747479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1234 %
Double Excitation Contribution (+/-): 0.0581 % / 99.8185 %
||T1||/||T2|| : 0.0352
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 | | -0.021073 |
| 2 3 | 2 1 | 15 | | 0.012952 |
| 3 2 | 1 1 | 9 | | 0.021073 |
| 3 2 | 2 1 | 10 | | -0.012952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658976 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472428 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472428 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.007026
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9797 %
Double Excitation Contribution (+/-): 0.0129 % / 1.0074 %
||T1||/||T2|| : 9.8492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.994780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.060605 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044247 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.037345 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6287 %
Double Excitation Contribution (+/-): 0.0443 % / 97.3270 %
||T1||/||T2|| : 0.1643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.158980 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.646337 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.235606 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.646337 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.235606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.032426
Printed all double excitations greater than 0.197354
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= 0.337130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323040 8.790377
2 0.337126 9.173657
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.686015230500061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1241 %
Double Excitation Contribution (+/-): 0.0580 % / 99.8179 %
||T1||/||T2|| : 0.0352
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 | | -0.021136 |
| 2 3 | 2 1 | 15 | | 0.012978 |
| 3 2 | 1 1 | 9 | | 0.021136 |
| 3 2 | 2 1 | 10 | | -0.012978 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658866 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472433 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472433 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.007045
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9797 %
Double Excitation Contribution (+/-): 0.0129 % / 1.0074 %
||T1||/||T2|| : 9.8492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.994780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.060605 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044247 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.037345 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020202
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323082 8.791497
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.700059344641474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1241 %
Double Excitation Contribution (+/-): 0.0580 % / 99.8179 %
||T1||/||T2|| : 0.0352
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 | | -0.021136 |
| 2 3 | 2 1 | 15 | | 0.012978 |
| 3 2 | 1 1 | 9 | | 0.021136 |
| 3 2 | 2 1 | 10 | | -0.012978 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658866 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472433 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472433 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.007045
Printed all double excitations greater than 0.199876
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -103.8306058476
Total MP2 energy: -104.0023820156
Total CC2 energy: -104.0033275991
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1320541 | 3.59337 | 28982.524 | 97.42 |
| ^1A1 | 2 | 0.2163993 | 5.88852 | 47494.160 | 98.67 |
| ^1A1 | 3 | 0.2767589 | 7.53099 | 60741.565 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1044287 | 2.84165 | 22919.447 | 99.78 |
| ^3A1 | 2 | 0.1906043 | 5.18661 | 41832.817 | 99.72 |
| ^3A1 | 3 | 0.2353687 | 6.40471 | 51657.454 | 99.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1542258 | 4.19670 | 33848.654 | 96.72 |
| ^1B1 | 2 | 0.2763761 | 7.52058 | 60657.544 | 97.13 |
| ^1B1 | 3 | 0.3763921 | 10.24215 | 82608.513 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1088264 | 2.96132 | 23884.634 | 99.79 |
| ^3B1 | 2 | 0.2303083 | 6.26701 | 50546.832 | 99.60 |
| ^3B1 | 3 | 0.3431454 | 9.33746 | 75311.713 | 99.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1542258 | 4.19670 | 33848.654 | 96.72 |
| ^1B2 | 2 | 0.2763761 | 7.52058 | 60657.544 | 97.13 |
| ^1B2 | 3 | 0.3763921 | 10.24215 | 82608.513 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1088264 | 2.96132 | 23884.634 | 99.79 |
| ^3B2 | 2 | 0.2303083 | 6.26701 | 50546.832 | 99.60 |
| ^3B2 | 3 | 0.3431454 | 9.33746 | 75311.713 | 99.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3593215 | 9.77764 | 78861.960 | 94.46 |
| ^1A2 | 2 | 0.5815357 | 15.82439 | 127632.332 | 1.07 |
| ^1A2 | 3 | 0.7233941 | 19.68455 | 158766.650 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3339108 | 9.08617 | 73284.938 | 99.87 |
| ^3A2 | 2 | 0.5789623 | 15.75437 | 127067.532 | 0.05 |
| ^3A2 | 3 | 0.7233465 | 19.68326 | 158756.195 | 0.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -103.8712735038
2 ^1A1 -103.7869282820
3 ^1A1 -103.7265686646
1 ^3A1 -103.8988989144
2 ^3A1 -103.8127232564
3 ^3A1 -103.7679589183
1 ^1B1 -103.8491017806
2 ^1B1 -103.7269514894
3 ^1B1 -103.6269355157
1 ^3B1 -103.8945011994
2 ^3B1 -103.7730192835
3 ^3B1 -103.6601821846
1 ^1B2 -103.8491017806
2 ^1B2 -103.7269514894
3 ^1B2 -103.6269355157
1 ^3B2 -103.8945011994
2 ^3B2 -103.7730192835
3 ^3B2 -103.6601821846
1 ^1A2 -103.6440060673
2 ^1A2 -103.4217918982
3 ^1A2 -103.2799335089
1 ^3A2 -103.6694168479
2 ^3A2 -103.4243653196
3 ^3A2 -103.2799811433
Total SCF energy: -103.8306058476
Total RSTAR energy: -104.0033275991
Total CCSD energy: -104.0212471674
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1295454 | 3.52511 | 28431.920 | 93.56 |
| ^1A1 | 2 | 0.2159445 | 5.87615 | 47394.338 | 95.87 |
| ^1A1 | 3 | 0.2758752 | 7.50695 | 60547.614 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1082205 | 2.94483 | 23751.658 | 99.40 |
| ^3A1 | 2 | 0.1934621 | 5.26437 | 42460.027 | 99.11 |
| ^3A1 | 3 | 0.2376868 | 6.46779 | 52166.217 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1506195 | 4.09857 | 33057.158 | 91.53 |
| ^1B1 | 2 | 0.2721746 | 7.40625 | 59735.423 | 91.72 |
| ^1B1 | 3 | 0.3345535 | 9.10366 | 73426.003 | 38.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1123951 | 3.05843 | 24667.873 | 99.32 |
| ^3B1 | 2 | 0.2312739 | 6.29328 | 50758.762 | 98.69 |
| ^3B1 | 3 | 0.3354002 | 9.12670 | 73611.828 | 49.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1506195 | 4.09857 | 33057.158 | 91.53 |
| ^1B2 | 2 | 0.2721746 | 7.40625 | 59735.423 | 91.72 |
| ^1B2 | 3 | 0.3345535 | 9.10366 | 73426.003 | 38.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1123951 | 3.05843 | 24667.873 | 99.32 |
| ^3B2 | 2 | 0.2312739 | 6.29328 | 50758.762 | 98.69 |
| ^3B2 | 3 | 0.3354002 | 9.12670 | 73611.828 | 49.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3045157 | 8.28629 | 66833.471 | 45.61 |
| ^1A2 | 2 | 0.3984761 | 10.84309 | 87455.397 | 34.42 |
| ^1A2 | 3 | 0.4383927 | 11.92927 | 96216.076 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3343003 | 9.09677 | 73370.441 | 0.14 |
| ^3A2 | 2 | 0.3366503 | 9.16072 | 73886.194 | 99.09 |
| ^3A2 | 3 | 0.4424442 | 12.03952 | 97105.278 | 2.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -103.8917018074
2 ^1A1 -103.8053026745
3 ^1A1 -103.7453719385
1 ^3A1 -103.9130266492
2 ^3A1 -103.8277850500
3 ^3A1 -103.7835603897
1 ^1B1 -103.8706276698
2 ^1B1 -103.7490725518
3 ^1B1 -103.6866936778
1 ^3B1 -103.9088520661
2 ^3B1 -103.7899732283
3 ^3B1 -103.6858469971
1 ^1B2 -103.8706276698
2 ^1B2 -103.7490725518
3 ^1B2 -103.6866936778
1 ^3B2 -103.9088520661
2 ^3B2 -103.7899732283
3 ^3B2 -103.6858469971
1 ^1A2 -103.7167314668
2 ^1A2 -103.6227710545
3 ^1A2 -103.5828544634
1 ^3A2 -103.6869468361
2 ^3A2 -103.6845968942
3 ^3A2 -103.5788029616
Total SCF energy: -103.8306058476
Total RSTAR energy: -104.0212471674
Total CC3 energy: -104.0231409295
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1296709 | 3.52853 | 28459.479 | 92.92 |
| ^1A1 | 2 | 0.2157990 | 5.87219 | 47362.415 | 95.61 |
| ^1A1 | 3 | 0.2757260 | 7.50288 | 60514.852 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1091000 | 2.96876 | 23944.687 | 99.36 |
| ^3A1 | 2 | 0.1939077 | 5.27650 | 42557.819 | 99.03 |
| ^3A1 | 3 | 0.2379877 | 6.47598 | 52232.267 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1505355 | 4.09628 | 33038.728 | 90.85 |
| ^1B1 | 2 | 0.2719848 | 7.40108 | 59693.756 | 91.01 |
| ^1B1 | 3 | 0.3254762 | 8.85666 | 71433.760 | 31.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1130990 | 3.07758 | 24822.356 | 99.26 |
| ^3B1 | 2 | 0.2315420 | 6.30058 | 50817.593 | 98.58 |
| ^3B1 | 3 | 0.3232675 | 8.79656 | 70949.017 | 15.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1505355 | 4.09628 | 33038.728 | 90.85 |
| ^1B2 | 2 | 0.2719848 | 7.40108 | 59693.756 | 91.01 |
| ^1B2 | 3 | 0.3254762 | 8.85666 | 71433.760 | 31.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1130990 | 3.07758 | 24822.356 | 99.26 |
| ^3B2 | 2 | 0.2315420 | 6.30058 | 50817.593 | 98.58 |
| ^3B2 | 3 | 0.3232675 | 8.79656 | 70949.017 | 15.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2988544 | 8.13224 | 65590.952 | 40.17 |
| ^1A2 | 2 | 0.3915347 | 10.65420 | 85931.923 | 37.23 |
| ^1A2 | 3 | 0.4284032 | 11.65745 | 94023.644 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3230816 | 8.79150 | 70908.211 | 0.12 |
| ^3A2 | 2 | 0.3371257 | 9.17366 | 73990.538 | 98.98 |
| ^3A2 | 3 | 0.4326466 | 11.77291 | 94954.960 | 2.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -103.8934700027
2 ^1A1 -103.8073418852
3 ^1A1 -103.7474149726
1 ^3A1 -103.9140409064
2 ^3A1 -103.8292332379
3 ^3A1 -103.7851532059
1 ^1B1 -103.8726054077
2 ^1B1 -103.7511561605
3 ^1B1 -103.6976647655
1 ^3B1 -103.9100419544
2 ^3B1 -103.7915989355
3 ^3B1 -103.6998734195
1 ^1B2 -103.8726054077
2 ^1B2 -103.7511561605
3 ^1B2 -103.6976647655
1 ^3B2 -103.9100419544
2 ^3B2 -103.7915989355
3 ^3B2 -103.6998734195
1 ^1A2 -103.7242865604
2 ^1A2 -103.6316062764
3 ^1A2 -103.5947376827
1 ^3A2 -103.7000593446
2 ^3A2 -103.6860152305
3 ^3A2 -103.5904942927
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 710.579 97.814
Date and time (Linux) : Wed Oct 9 16:34:12 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 51 seconds
Total wall time used in DALTON: 1 minute 38 seconds
Date and time (Linux) : Wed Oct 9 16:34:12 2019
Host name : nazare076.cluster
Reference in New Issue View Git Blame Copy Permalink