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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:21:36 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/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
----------------------------
3 : 0.00000000 0.00000000 -0.30144956 Isotope 1
1 : 0.00000000 0.00000000 2.09855044 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
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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 -0.3014495571
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.421406 0.000000 1.000000 0.000000
IC 1.421406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 355548.74 MHz ( 11.859830 cm-1)
@ Nuclear repulsion energy : 1.250000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
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 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 1.19420177 3.03535794 10.12486426
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 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: 4 1 1 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
-2.495534 -0.577363 -0.165109 -0.065994
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:36 2019
Host name : nazare078.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 4
@ 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 -7.93243592423 4.87D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.949979
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.95908830955 1.30D-01 -2.67D-02 2 0 0 0
Virial theorem: -V/T = 1.973027
@ MULPOP Li 0.14; H -0.14;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.96154716693 2.27D-02 -2.46D-03 2 0 0 0
Virial theorem: -V/T = 1.978386
@ MULPOP Li -0.02; H 0.02;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.96170506915 3.85D-03 -1.58D-04 2 0 0 0
Virial theorem: -V/T = 1.978925
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 5 -7.96171211153 8.66D-04 -7.04D-06 2 0 0 0
Virial theorem: -V/T = 1.978954
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 6 -7.96171257455 1.36D-04 -4.63D-07 2 0 0 0
Virial theorem: -V/T = 1.978978
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 7 -7.96171258564 1.33D-05 -1.11D-08 2 0 0 0
Virial theorem: -V/T = 1.978983
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 8 -7.96171258571 1.54D-06 -6.72D-11 2 0 0 0
Virial theorem: -V/T = 1.978983
@ MULPOP Li -0.05; H 0.05;
-----------------------------------------------------------------------------
@ 9 -7.96171258571 1.88D-07 -7.00D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.961712585710 1.88D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.43219471 -0.31657685 0.00647296 0.09718046 0.15106975
0.31713987 0.37380111 0.70526485 0.91148932 0.98830699
2.07754216
2 B1 0.04513537 0.18397029 0.36724877 1.81726796
3 B2 0.04513537 0.18397029 0.36724877 1.81726796
4 A2 0.37380111
E(LUMO) : 0.00647296 au (symmetry 1)
- E(HOMO) : -0.31657685 au (symmetry 1)
------------------------------------------
gap : 0.32304982 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.961712585710
@ Nuclear repulsion: 1.250000000000
@ Electronic energy: -9.211712585710
@ Final gradient norm: 0.000000187560
Date and time (Linux) : Wed Oct 9 17:21:36 2019
Host name : nazare078.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 0.9931 -0.0277 -0.0925 0.0164 0.2281 -0.1735 -0.0000
2 Li :s -0.0109 0.4020 -0.0202 0.0309 0.9028 -0.5029 0.0000
3 Li :s -0.0020 0.0697 0.8611 -0.7769 -1.5123 0.3934 -0.0000
4 Li :pz -0.0190 0.3655 -0.1374 0.3617 -0.9772 -0.4575 -0.0000
5 Li :pz 0.0038 -0.0261 -0.5062 -1.0649 0.3943 0.2205 -0.0000
6 Li :dxx 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 -0.5000
7 Li :dyy 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 0.5000
8 Li :dzz -0.0047 0.0351 0.0315 0.0130 0.0811 0.4439 -0.0000
9 H :s 0.0143 0.7335 -0.1224 0.1603 -0.0047 0.1684 -0.0000
10 H :s 0.0139 -0.2536 -0.1172 0.3532 0.5202 0.0492 0.0000
11 H :pz -0.0009 -0.0215 0.0088 -0.0081 -0.0415 -0.0046 -0.0000
Orbital 8 9 10 11
1 Li :s -0.6922 -1.3876 -1.8789 2.0701
2 Li :s -3.1198 -2.6408 -5.1318 5.0324
3 Li :s -0.5033 0.3228 0.4230 -0.2697
4 Li :pz 0.3254 -2.3379 -2.8162 2.5323
5 Li :pz -0.1469 -0.0400 0.4224 -0.2860
6 Li :dxx 0.8842 0.1260 0.9755 -0.8089
7 Li :dyy 0.8842 0.1260 0.9755 -0.8089
8 Li :dzz 1.1026 -0.7451 -0.3189 -0.0001
9 H :s -0.7676 -1.4353 1.9278 -0.0473
10 H :s 0.5676 5.5111 2.1797 -3.8072
11 H :pz -0.0025 0.1414 0.0317 1.2232
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0607 -1.2722 0.1410 -0.2963
2 Li :px 0.9589 0.8519 -0.0446 0.1076
3 Li :dxz -0.0513 0.1066 0.9986 -0.3405
4 H :px 0.0100 -0.0079 -0.0162 1.0873
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0607 -1.2722 0.1410 -0.2963
2 Li :py 0.9589 0.8519 -0.0446 0.1076
3 Li :dyz -0.0513 0.1066 0.9986 -0.3405
4 H :py 0.0100 -0.0079 -0.0162 1.0873
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:36 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4322
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.9852409994923370
Iter. 1: Coupled cluster CC2 energy : -7.9852398176669581
Iter. 2: Coupled cluster CC2 energy : -7.9853171726093199
Iter. 3: Coupled cluster CC2 energy : -7.9853253814233698
Iter. 4: Coupled cluster CC2 energy : -7.9853237175788054
Iter. 5: Coupled cluster CC2 energy : -7.9853238599777354
Iter. 6: Coupled cluster CC2 energy : -7.9853238682577814
CC2 energy converged to within 0.10D-07 is -7.985323868258
Final 2-norm of the CC vector function: 6.48163791D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9617125857
Total MP2 energy: -7.9852409995
Total CC2 energy: -7.9853238683
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1503810069 4.0920753553
2 0.2557616173 6.9596276342
3 0.2896693373 7.8823036316
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.834942861405882
@@ 1 2 -7.729562250967630
@@ 1 3 -7.695654530941494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4024 %
Double Excitation Contribution : 3.5976 %
||T1||/||T2|| : 5.1765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.930834 |
| 1 1 | 3 1 | 3 | | 0.278659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087000 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.114093 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078232 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.039807 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.047531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1947 %
Double Excitation Contribution : 2.8053 %
||T1||/||T2|| : 5.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.969176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050871 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117202 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053501 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.042536 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.040613 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.041695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0905 %
Double Excitation Contribution : 3.9095 %
||T1||/||T2|| : 4.9577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.292045 |
| 1 1 | 3 1 | 3 | | 0.924736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094549 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.108914 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.081083 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.042868 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.053319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039545
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1312050916 3.5702721588
2 0.2247330662 6.1152978102
3 0.2898038562 7.8859640765
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.854118776623158
@@ 1 2 -7.760590802016367
@@ 1 3 -7.695520012060745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5108 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4892 %
||T1||/||T2|| : 14.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.889625 |
| 1 1 | 2 1 | 2 | | -0.337850 |
| 1 1 | 3 1 | 3 | | 0.240302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038442 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036340 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017546 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.019685 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3925 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6075 %
||T1||/||T2|| : 12.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.305147 |
| 1 1 | 2 1 | 2 | | 0.908175 |
| 1 1 | 3 1 | 3 | | 0.220193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054141 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017578 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025548 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.024332 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.024112 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.021831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0788 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9212 %
||T1||/||T2|| : 10.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.304461 |
| 1 1 | 3 1 | 3 | | 0.936677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036034 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.037522 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051895 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040493 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.019798 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.020537 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.026120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019196
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1882457979 5.1224287333
2 0.2932881635 7.9807769011
3 0.4590697250 12.4919226659
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.797078070330439
@@ 2 2 -7.692035704761556
@@ 2 3 -7.526254143265185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6638 %
Double Excitation Contribution : 4.3362 %
||T1||/||T2|| : 4.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.905573 |
| 2 1 | 2 1 | 2 | | -0.366237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092704 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.117952 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084284 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.043997 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.042651 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050207 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2270 %
Double Excitation Contribution : 3.7730 %
||T1||/||T2|| : 5.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.366513 |
| 2 1 | 2 1 | 2 | | 0.909142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069338 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.077943 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.087206 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.090159 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.040401 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.055822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0168 %
Double Excitation Contribution : 2.9832 %
||T1||/||T2|| : 5.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.983437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042391 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040491 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.056320 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083900 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.071945 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.048293 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.043435 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034544
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1669148356 4.5419837225
2 0.2791877178 7.5970842567
3 0.4129353547 11.2365425906
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.818409032633267
@@ 2 2 -7.706136150423266
@@ 2 3 -7.572388513557232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4659 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5341 %
||T1||/||T2|| : 13.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.839341 |
| 2 1 | 2 1 | 2 | | -0.501025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027971 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042422 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028613 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.017952 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.018810 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1850 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8150 %
||T1||/||T2|| : 11.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.525005 |
| 2 1 | 2 1 | 2 | | 0.825389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027907 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040616 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025448 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029507 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.040570 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027388 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.020782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4112 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5888 %
||T1||/||T2|| : 12.9932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.254289 |
| 2 1 | 3 1 | 3 | | 0.960438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.020292 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018601 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.033207 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038747 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030794 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.017610 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.018930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1882457979 5.1224287333
2 0.2932881635 7.9807769011
3 0.4590697250 12.4919226659
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.797078070330439
@@ 3 2 -7.692035704761555
@@ 3 3 -7.526254143265185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6638 %
Double Excitation Contribution : 4.3362 %
||T1||/||T2|| : 4.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.905573 |
| 3 1 | 2 1 | 2 | | -0.366237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092704 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.117952 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.084284 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.043997 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.042651 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050207 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2270 %
Double Excitation Contribution : 3.7730 %
||T1||/||T2|| : 5.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.366513 |
| 3 1 | 2 1 | 2 | | 0.909142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069338 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.077943 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.087206 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.090159 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.040401 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.055822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0168 %
Double Excitation Contribution : 2.9832 %
||T1||/||T2|| : 5.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.983437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042391 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040491 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.056320 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.083900 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.071945 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.048293 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.043435 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1669148356 4.5419837225
2 0.2791877178 7.5970842567
3 0.4129353547 11.2365425906
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.818409032633268
@@ 3 2 -7.706136150423264
@@ 3 3 -7.572388513557232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4659 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5341 %
||T1||/||T2|| : 13.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.839341 |
| 3 1 | 2 1 | 2 | | -0.501025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027971 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042422 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028613 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.017952 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.018810 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1850 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8150 %
||T1||/||T2|| : 11.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.525005 |
| 3 1 | 2 1 | 2 | | 0.825389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027907 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040616 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025448 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029507 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.040570 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027388 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.020782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4112 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5888 %
||T1||/||T2|| : 12.9932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.254289 |
| 3 1 | 3 1 | 3 | | 0.960438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.020292 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018601 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.033207 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038747 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030794 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.017610 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.018930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4455679324 12.1245201991
2 0.7240448209 19.7022618080
3 0.8622593760 23.4632711690
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.539755935897361
@@ 4 2 -7.261279047313093
@@ 4 3 -7.123064492255622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5195 %
Double Excitation Contribution : 4.4805 %
||T1||/||T2|| : 4.6173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048393 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043549 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043549 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.054993 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.083375 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.097831 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097277 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.054867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.977341
Printed all double excitations greater than 0.042334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2028 %
Double Excitation Contribution : 99.7972 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.045038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009008
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707101 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4434141575 12.0659130032
2 0.7234244587 19.6853808933
3 0.8622598324 23.4632835874
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.541909710783718
@@ 4 2 -7.261899409530569
@@ 4 3 -7.123064035889961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4088 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5912 %
||T1||/||T2|| : 12.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.997040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.032877 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.044170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.036300 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.017061 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.020151 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.027074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0005 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9995 %
||T1||/||T2|| : 0.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.002138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000428
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9853238682577814
Iter. 1: Coupled cluster CCSD energy : -7.9913134287064516
Iter. 2: Coupled cluster CCSD energy : -7.9937982559283265
Iter. 3: Coupled cluster CCSD energy : -7.9939017390691518
Iter. 4: Coupled cluster CCSD energy : -7.9939547766526511
Iter. 5: Coupled cluster CCSD energy : -7.9939493032652535
Iter. 6: Coupled cluster CCSD energy : -7.9939484322691348
Iter. 7: Coupled cluster CCSD energy : -7.9939504564759192
Iter. 8: Coupled cluster CCSD energy : -7.9939509326007299
Iter. 9: Coupled cluster CCSD energy : -7.9939508641274992
Iter. 10: Coupled cluster CCSD energy : -7.9939508310751926
Iter. 11: Coupled cluster CCSD energy : -7.9939508309983536
CCSD energy converged to within 0.10D-07 is -7.993950830998
Final 2-norm of the CC vector function: 2.88024293D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9853238683
Total CCSD energy: -7.9939508310
+--------------------------------------------+
! 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: 75
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 0.1413489612 3.8463008904
2 0.2463730206 6.7041509223
3 0.2830731715 7.7028128290
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.852601869817875
@@ 1 2 -7.747577810405870
@@ 1 3 -7.710877659505877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.903054 |
| 1 1 | 3 1 | 3 | | 0.276040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9159 %
Double Excitation Contribution : 7.0841 %
||T1||/||T2|| : 3.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0248 %
Double Excitation Contribution : 7.9752 %
||T1||/||T2|| : 3.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.298107 |
| 1 1 | 3 1 | 3 | | 0.899057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.108715 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.152975 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.125746 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062268 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078470 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.096073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056481
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.1284220599 3.4945420119
2 0.2212581830 6.0207414281
3 0.2826200229 7.6904820286
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.865528771136584
@@ 1 2 -7.772692647966619
@@ 1 3 -7.711330808098126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2155 %
||T1||/||T2|| : 9.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.897052 |
| 1 1 | 2 1 | 2 | | -0.306428 |
| 1 1 | 3 1 | 3 | | 0.250570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4597 %
||T1||/||T2|| : 8.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251698 |
| 1 1 | 2 1 | 2 | | 0.921341 |
| 1 1 | 3 1 | 3 | | 0.216861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8695 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1305 %
||T1||/||T2|| : 6.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.310579 |
| 1 1 | 3 1 | 3 | | 0.926878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038669 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056948 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076760 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.063255 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033118 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.039579 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.048956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1791822510 4.8757970756
2 0.2851947437 7.7605437465
3 0.4493305842 12.2269071646
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.814768579998709
@@ 2 2 -7.708756087260042
@@ 2 3 -7.544620246774465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875597 |
| 2 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.380360 |
| 2 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1619551391 4.4070235143
2 0.2731501211 7.4327928912
3 0.4066516725 11.0655548994
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.831995691919584
@@ 2 2 -7.720800709937370
@@ 2 3 -7.587299158521473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.841166 |
| 2 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.509361 |
| 2 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2188 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7812 %
||T1||/||T2|| : 7.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.226858 |
| 2 1 | 3 1 | 3 | | 0.961645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026692
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1791822510 4.8757970756
2 0.2851947437 7.7605437465
3 0.4493305842 12.2269071646
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.814768579998709
@@ 3 2 -7.708756087260042
@@ 3 3 -7.544620246774464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875597 |
| 3 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.380360 |
| 3 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1619551391 4.4070235143
2 0.2731501211 7.4327928912
3 0.4066516725 11.0655548994
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.831995691919584
@@ 3 2 -7.720800709937371
@@ 3 3 -7.587299158521475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.841166 |
| 3 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.509361 |
| 3 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2188 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7812 %
||T1||/||T2|| : 7.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.226858 |
| 3 1 | 3 1 | 3 | | 0.961645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026692
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.4331781128 11.7873760575
2 0.6052743046 16.4703516541
3 0.7045323217 19.1712996953
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.560772718242673
@@ 4 2 -7.388676526428744
@@ 4 3 -7.289418509255608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3847 %
Double Excitation Contribution : 10.6153 %
||T1||/||T2|| : 2.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.189087
Printed all double excitations greater than 0.065162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1694 %
Double Excitation Contribution : 98.8306 %
||T1||/||T2|| : 0.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.108140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.108140
Printed all double excitations greater than 0.198827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.633382 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.300611 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633382 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.300610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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 0.4341028883 11.8125404811
2 0.5873665868 15.9830578656
3 0.7095051108 19.3066161680
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.559847942666086
@@ 4 2 -7.406584244193976
@@ 4 3 -7.284445720232806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9924 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0076 %
||T1||/||T2|| : 6.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.989911
Printed all double excitations greater than 0.028338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2064 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7936 %
||T1||/||T2|| : 0.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.045435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631748 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.297237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.631738 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.297254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.009087
Printed all double excitations greater than 0.199793
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9939508309983536
Iter. 1: Coupled cluster CC3 energy : -7.9939508351375972
CC3 energy converged to within 0.10D-07 is -7.993950835138
Final 2-norm of the CC vector function: 1.00793716D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9939508310
Total CC3 energy: -7.9939508351
+--------------------------------------------+
! 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: 75
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= 0.283073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1413489675 3.8463010621
2 0.2463730203 6.7041509153
3 0.2830731747 7.7028129150
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.852601867644209
@@ 1 2 -7.747577814803085
@@ 1 3 -7.710877660485509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.903054 |
| 1 1 | 3 1 | 3 | | 0.276040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9159 %
Double Excitation Contribution : 7.0841 %
||T1||/||T2|| : 3.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0248 %
Double Excitation Contribution : 7.9752 %
||T1||/||T2|| : 3.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.298107 |
| 1 1 | 3 1 | 3 | | 0.899057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.108715 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.152975 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.125746 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062268 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078470 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.096073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056481
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= 0.283073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141349 3.846301
2 0.246373 6.704151
3 0.283073 7.702813
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 -7.710877660485509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.903054 |
| 1 1 | 3 1 | 3 | | 0.276040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9159 %
Double Excitation Contribution : 7.0841 %
||T1||/||T2|| : 3.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0248 %
Double Excitation Contribution : 7.9752 %
||T1||/||T2|| : 3.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.298107 |
| 1 1 | 3 1 | 3 | | 0.899057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.108715 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.152975 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.125746 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062268 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078470 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.096073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056481
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= 0.246373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141349 3.846301
2 0.246373 6.704151
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.747577814803085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.903054 |
| 1 1 | 3 1 | 3 | | 0.276040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9159 %
Double Excitation Contribution : 7.0841 %
||T1||/||T2|| : 3.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.942563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087998 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164872 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101344 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.078460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086359 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.081439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053232
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141349 3.846301
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.852601867644209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.903054 |
| 1 1 | 3 1 | 3 | | 0.276040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109629 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.169000 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128789 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059565 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.078211 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.092070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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= 0.282620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284220601 3.4945420198
2 0.2212581891 6.0207415937
3 0.2826200260 7.6904821142
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.865528774988426
@@ 1 2 -7.772692646019627
@@ 1 3 -7.711330809090009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2155 %
||T1||/||T2|| : 9.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.897052 |
| 1 1 | 2 1 | 2 | | -0.306428 |
| 1 1 | 3 1 | 3 | | 0.250570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4597 %
||T1||/||T2|| : 8.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251698 |
| 1 1 | 2 1 | 2 | | 0.921341 |
| 1 1 | 3 1 | 3 | | 0.216861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8695 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1305 %
||T1||/||T2|| : 6.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.310579 |
| 1 1 | 3 1 | 3 | | 0.926878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038669 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056948 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076760 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.063255 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033118 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.039579 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.048956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
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= 0.282620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128422 3.494542
2 0.221258 6.020742
3 0.282620 7.690482
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 -7.711330809090009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2155 %
||T1||/||T2|| : 9.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.897052 |
| 1 1 | 2 1 | 2 | | -0.306428 |
| 1 1 | 3 1 | 3 | | 0.250570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4597 %
||T1||/||T2|| : 8.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251698 |
| 1 1 | 2 1 | 2 | | 0.921341 |
| 1 1 | 3 1 | 3 | | 0.216861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8695 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1305 %
||T1||/||T2|| : 6.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.310579 |
| 1 1 | 3 1 | 3 | | 0.926878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038669 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056948 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076760 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.063255 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.033118 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.039579 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.048956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
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= 0.221258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128422 3.494542
2 0.221258 6.020742
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.772692646019627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2155 %
||T1||/||T2|| : 9.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.897052 |
| 1 1 | 2 1 | 2 | | -0.306428 |
| 1 1 | 3 1 | 3 | | 0.250570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4597 %
||T1||/||T2|| : 8.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251698 |
| 1 1 | 2 1 | 2 | | 0.921341 |
| 1 1 | 3 1 | 3 | | 0.216861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075537 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045136 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034737 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040796 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.037625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024163
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128422 3.494542
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.865528774988426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2155 %
||T1||/||T2|| : 9.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.897052 |
| 1 1 | 2 1 | 2 | | -0.306428 |
| 1 1 | 3 1 | 3 | | 0.250570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057193 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.053484 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.031219 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035791 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.044917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022050
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.449331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1791822538 4.8757971509
2 0.2851947467 7.7605438258
3 0.4493305868 12.2269072355
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.814768581369883
@@ 2 2 -7.708756088486249
@@ 2 3 -7.544620248308873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875597 |
| 2 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.380360 |
| 2 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
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= 0.449331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179182 4.875797
2 0.285195 7.760544
3 0.449331 12.226907
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.544620248308873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875597 |
| 2 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.380360 |
| 2 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
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= 0.285195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179182 4.875797
2 0.285195 7.760544
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.708756088486249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875597 |
| 2 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.380360 |
| 2 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179182 4.875797
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.814768581369883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.875597 |
| 2 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.406652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619551422 4.4070235999
2 0.2731501240 7.4327929720
3 0.4066516763 11.0655550040
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.831995692911748
@@ 2 2 -7.720800711105569
@@ 2 3 -7.587299158817042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.841166 |
| 2 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.509361 |
| 2 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2188 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7812 %
||T1||/||T2|| : 7.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.226858 |
| 2 1 | 3 1 | 3 | | 0.961645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026692
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= 0.406652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161955 4.407024
2 0.273150 7.432793
3 0.406652 11.065555
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.587299158817042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.841166 |
| 2 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.509361 |
| 2 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2188 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7812 %
||T1||/||T2|| : 7.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.226858 |
| 2 1 | 3 1 | 3 | | 0.961645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026692
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= 0.273150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161955 4.407024
2 0.273150 7.432793
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.720800711105569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.841166 |
| 2 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.509361 |
| 2 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161955 4.407024
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.831995692911748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.841166 |
| 2 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.449331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1791822538 4.8757971509
2 0.2851947467 7.7605438258
3 0.4493305868 12.2269072355
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.814768581369883
@@ 3 2 -7.708756088486249
@@ 3 3 -7.544620248308873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875597 |
| 3 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.380360 |
| 3 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
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= 0.449331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179182 4.875797
2 0.285195 7.760544
3 0.449331 12.226907
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.544620248308873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875597 |
| 3 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.380360 |
| 3 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8898 %
Double Excitation Contribution : 8.1102 %
||T1||/||T2|| : 3.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099370 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.158887 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.127896 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081431 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.086985 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.108105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056957
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= 0.285195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179182 4.875797
2 0.285195 7.760544
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.708756088486250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875597 |
| 3 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6049 %
Double Excitation Contribution : 8.3951 %
||T1||/||T2|| : 3.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.380360 |
| 3 1 | 2 1 | 2 | | 0.877429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076165 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113987 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.138350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.134846 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.072623 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.099671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057948
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179182 4.875797
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.814768581369883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8554 %
Double Excitation Contribution : 9.1446 %
||T1||/||T2|| : 3.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.875597 |
| 3 1 | 2 1 | 2 | | -0.372654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.114049 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.157856 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121912 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.069747 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.081500 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092267 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.066176 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.406652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619551422 4.4070235999
2 0.2731501240 7.4327929720
3 0.4066516763 11.0655550040
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.831995692911748
@@ 3 2 -7.720800711105569
@@ 3 3 -7.587299158817042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.841166 |
| 3 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.509361 |
| 3 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2188 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7812 %
||T1||/||T2|| : 7.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.226858 |
| 3 1 | 3 1 | 3 | | 0.961645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026692
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= 0.406652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161955 4.407024
2 0.273150 7.432793
3 0.406652 11.065555
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.587299158817042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.841166 |
| 3 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.509361 |
| 3 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2188 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7812 %
||T1||/||T2|| : 7.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.226858 |
| 3 1 | 3 1 | 3 | | 0.961645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027751 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058345 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069600 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.052958 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.034235 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026692
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= 0.273150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161955 4.407024
2 0.273150 7.432793
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.720800711105570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.841166 |
| 3 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9439 %
||T1||/||T2|| : 7.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.509361 |
| 3 1 | 2 1 | 2 | | 0.830765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032664 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048574 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035654 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.028914 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.046992 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.066228 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.048734 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.030746 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161955 4.407024
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.831995692911748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6162 %
||T1||/||T2|| : 7.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.841166 |
| 3 1 | 2 1 | 2 | | -0.491909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045839 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066861 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049752 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030669 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.036214 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.040112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030571 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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= 0.704532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4331781156 11.7873761354
2 0.6052743087 16.4703517658
3 0.7045323259 19.1712998079
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.560772719521786
@@ 4 2 -7.388676526463056
@@ 4 3 -7.289418509255606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3847 %
Double Excitation Contribution : 10.6153 %
||T1||/||T2|| : 2.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.945435
Printed all double excitations greater than 0.065162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1694 %
Double Excitation Contribution : 98.8306 %
||T1||/||T2|| : 0.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.108140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.108140
Printed all double excitations greater than 0.198827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.633382 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.300611 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633382 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.300610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.704532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433178 11.787376
2 0.605274 16.470352
3 0.704532 19.171300
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.289418509255606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3847 %
Double Excitation Contribution : 10.6153 %
||T1||/||T2|| : 2.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.945435
Printed all double excitations greater than 0.065162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1694 %
Double Excitation Contribution : 98.8306 %
||T1||/||T2|| : 0.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.108140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.108140
Printed all double excitations greater than 0.198827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.633382 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.300611 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633382 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.300610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.605274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433178 11.787376
2 0.605274 16.470352
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.388676526463056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3847 %
Double Excitation Contribution : 10.6153 %
||T1||/||T2|| : 2.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.945435
Printed all double excitations greater than 0.065162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1694 %
Double Excitation Contribution : 98.8306 %
||T1||/||T2|| : 0.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.108140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.525557 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.449685 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.243765 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.449685 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.275226 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.243765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.108140
Printed all double excitations greater than 0.198827
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433178 11.787376
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.560772719521786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3847 %
Double Excitation Contribution : 10.6153 %
||T1||/||T2|| : 2.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067380 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.067380 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.080706 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110891 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.152580 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.126455 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.077450 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.097949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.945435
Printed all double excitations greater than 0.065162
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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= 0.709505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4341028917 11.8125405723
2 0.5873665909 15.9830579783
3 0.7095051149 19.3066162808
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.559847943450947
@@ 4 2 -7.406584244193974
@@ 4 3 -7.284445720224055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9924 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0076 %
||T1||/||T2|| : 6.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.989911
Printed all double excitations greater than 0.028338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2064 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7936 %
||T1||/||T2|| : 0.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.045435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631748 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.297237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.631738 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.297254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.009087
Printed all double excitations greater than 0.199793
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= 0.709505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434103 11.812541
2 0.587367 15.983058
3 0.709505 19.306616
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.284445720224056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9924 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0076 %
||T1||/||T2|| : 6.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.989911
Printed all double excitations greater than 0.028338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2064 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7936 %
||T1||/||T2|| : 0.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.045435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631748 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.297237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.631738 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.297254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.009087
Printed all double excitations greater than 0.199793
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= 0.587367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434103 11.812541
2 0.587367 15.983058
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.406584244193974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9924 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0076 %
||T1||/||T2|| : 6.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.989911
Printed all double excitations greater than 0.028338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512261 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.452922 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.259506 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.452912 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.318758 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.259520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434103 11.812541
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.559847943450947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9924 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0076 %
||T1||/||T2|| : 6.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058974 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080473 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.065502 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.032589 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.040781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.051406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.989911
Printed all double excitations greater than 0.028338
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9617125857
Total MP2 energy: -7.9852409995
Total CC2 energy: -7.9853238683
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1503810 | 4.09208 | 33004.816 | 96.40 |
| ^1A1 | 2 | 0.2557616 | 6.95963 | 56133.186 | 97.19 |
| ^1A1 | 3 | 0.2896693 | 7.88230 | 63575.070 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1312051 | 3.57027 | 28796.189 | 99.51 |
| ^3A1 | 2 | 0.2247331 | 6.11530 | 49323.206 | 99.39 |
| ^3A1 | 3 | 0.2898039 | 7.88596 | 63604.594 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1882458 | 5.12243 | 41315.177 | 95.66 |
| ^1B1 | 2 | 0.2932882 | 7.98078 | 64369.311 | 96.23 |
| ^1B1 | 3 | 0.4590697 | 12.49192 | 100754.158 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1669148 | 4.54198 | 36633.572 | 99.47 |
| ^3B1 | 2 | 0.2791877 | 7.59708 | 61274.621 | 99.19 |
| ^3B1 | 3 | 0.4129354 | 11.23654 | 90628.834 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1882458 | 5.12243 | 41315.177 | 95.66 |
| ^1B2 | 2 | 0.2932882 | 7.98078 | 64369.311 | 96.23 |
| ^1B2 | 3 | 0.4590697 | 12.49192 | 100754.158 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1669148 | 4.54198 | 36633.572 | 99.47 |
| ^3B2 | 2 | 0.2791877 | 7.59708 | 61274.621 | 99.19 |
| ^3B2 | 3 | 0.4129354 | 11.23654 | 90628.834 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4455679 | 12.12452 | 97790.857 | 95.52 |
| ^1A2 | 2 | 0.7240448 | 19.70226 | 158909.469 | 0.20 |
| ^1A2 | 3 | 0.8622594 | 23.46327 | 189244.057 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4434142 | 12.06591 | 97318.158 | 99.41 |
| ^3A2 | 2 | 0.7234245 | 19.68538 | 158773.315 | 0.00 |
| ^3A2 | 3 | 0.8622598 | 23.46328 | 189244.157 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8349428614
2 ^1A1 -7.7295622510
3 ^1A1 -7.6956545309
1 ^3A1 -7.8541187766
2 ^3A1 -7.7605908020
3 ^3A1 -7.6955200121
1 ^1B1 -7.7970780703
2 ^1B1 -7.6920357048
3 ^1B1 -7.5262541433
1 ^3B1 -7.8184090326
2 ^3B1 -7.7061361504
3 ^3B1 -7.5723885136
1 ^1B2 -7.7970780703
2 ^1B2 -7.6920357048
3 ^1B2 -7.5262541433
1 ^3B2 -7.8184090326
2 ^3B2 -7.7061361504
3 ^3B2 -7.5723885136
1 ^1A2 -7.5397559359
2 ^1A2 -7.2612790473
3 ^1A2 -7.1230644923
1 ^3A2 -7.5419097108
2 ^3A2 -7.2618994095
3 ^3A2 -7.1230640359
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9853238683
Total CCSD energy: -7.9939508310
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1413490 | 3.84630 | 31022.511 | 91.45 |
| ^1A1 | 2 | 0.2463730 | 6.70415 | 54072.627 | 92.92 |
| ^1A1 | 3 | 0.2830732 | 7.70281 | 62127.379 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1284221 | 3.49454 | 28185.384 | 98.78 |
| ^3A1 | 2 | 0.2212582 | 6.02074 | 48560.558 | 98.54 |
| ^3A1 | 3 | 0.2826200 | 7.69048 | 62027.925 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1791823 | 4.87580 | 39325.958 | 90.86 |
| ^1B1 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 |
| ^1B1 | 3 | 0.4493306 | 12.22691 | 98616.663 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1619551 | 4.40702 | 35545.044 | 98.38 |
| ^3B1 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 |
| ^3B1 | 3 | 0.4066517 | 11.06555 | 89249.725 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1791823 | 4.87580 | 39325.958 | 90.86 |
| ^1B2 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 |
| ^1B2 | 3 | 0.4493306 | 12.22691 | 98616.663 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1619551 | 4.40702 | 35545.044 | 98.38 |
| ^3B2 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 |
| ^3B2 | 3 | 0.4066517 | 11.06555 | 89249.725 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4331781 | 11.78738 | 95071.606 | 89.38 |
| ^1A2 | 2 | 0.6052743 | 16.47035 | 132842.354 | 1.17 |
| ^1A2 | 3 | 0.7045323 | 19.17130 | 154626.970 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4341029 | 11.81254 | 95274.571 | 97.99 |
| ^3A2 | 2 | 0.5873666 | 15.98306 | 128912.064 | 0.00 |
| ^3A2 | 3 | 0.7095051 | 19.30662 | 155718.371 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8526018698
2 ^1A1 -7.7475778104
3 ^1A1 -7.7108776595
1 ^3A1 -7.8655287711
2 ^3A1 -7.7726926480
3 ^3A1 -7.7113308081
1 ^1B1 -7.8147685800
2 ^1B1 -7.7087560873
3 ^1B1 -7.5446202468
1 ^3B1 -7.8319956919
2 ^3B1 -7.7208007099
3 ^3B1 -7.5872991585
1 ^1B2 -7.8147685800
2 ^1B2 -7.7087560873
3 ^1B2 -7.5446202468
1 ^3B2 -7.8319956919
2 ^3B2 -7.7208007099
3 ^3B2 -7.5872991585
1 ^1A2 -7.5607727182
2 ^1A2 -7.3886765264
3 ^1A2 -7.2894185093
1 ^3A2 -7.5598479427
2 ^3A2 -7.4065842442
3 ^3A2 -7.2844457202
Total SCF energy: -7.9617125857
Total RSTAR energy: -7.9939508310
Total CC3 energy: -7.9939508351
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1413490 | 3.84630 | 31022.512 | 91.45 |
| ^1A1 | 2 | 0.2463730 | 6.70415 | 54072.627 | 92.92 |
| ^1A1 | 3 | 0.2830732 | 7.70281 | 62127.380 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1284221 | 3.49454 | 28185.384 | 98.78 |
| ^3A1 | 2 | 0.2212582 | 6.02074 | 48560.559 | 98.54 |
| ^3A1 | 3 | 0.2826200 | 7.69048 | 62027.925 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1791823 | 4.87580 | 39325.959 | 90.86 |
| ^1B1 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 |
| ^1B1 | 3 | 0.4493306 | 12.22691 | 98616.664 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1619551 | 4.40702 | 35545.045 | 98.38 |
| ^3B1 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 |
| ^3B1 | 3 | 0.4066517 | 11.06556 | 89249.726 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1791823 | 4.87580 | 39325.959 | 90.86 |
| ^1B2 | 2 | 0.2851947 | 7.76054 | 62593.011 | 91.60 |
| ^1B2 | 3 | 0.4493306 | 12.22691 | 98616.664 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1619551 | 4.40702 | 35545.045 | 98.38 |
| ^3B2 | 2 | 0.2731501 | 7.43279 | 59949.522 | 98.06 |
| ^3B2 | 3 | 0.4066517 | 11.06556 | 89249.726 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4331781 | 11.78738 | 95071.606 | 89.38 |
| ^1A2 | 2 | 0.6052743 | 16.47035 | 132842.355 | 1.17 |
| ^1A2 | 3 | 0.7045323 | 19.17130 | 154626.971 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4341029 | 11.81254 | 95274.571 | 97.99 |
| ^3A2 | 2 | 0.5873666 | 15.98306 | 128912.065 | 0.00 |
| ^3A2 | 3 | 0.7095051 | 19.30662 | 155718.372 | 0.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8526018676
2 ^1A1 -7.7475778148
3 ^1A1 -7.7108776605
1 ^3A1 -7.8655287750
2 ^3A1 -7.7726926460
3 ^3A1 -7.7113308091
1 ^1B1 -7.8147685814
2 ^1B1 -7.7087560885
3 ^1B1 -7.5446202483
1 ^3B1 -7.8319956929
2 ^3B1 -7.7208007111
3 ^3B1 -7.5872991588
1 ^1B2 -7.8147685814
2 ^1B2 -7.7087560885
3 ^1B2 -7.5446202483
1 ^3B2 -7.8319956929
2 ^3B2 -7.7208007111
3 ^3B2 -7.5872991588
1 ^1A2 -7.5607727195
2 ^1A2 -7.3886765265
3 ^1A2 -7.2894185093
1 ^3A2 -7.5598479435
2 ^3A2 -7.4065842442
3 ^3A2 -7.2844457202
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 113.205 15.793
Date and time (Linux) : Wed Oct 9 17:21:52 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 53 seconds
Total wall time used in DALTON: 15.84 seconds
Date and time (Linux) : Wed Oct 9 17:21:52 2019
Host name : nazare078.cluster
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