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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 17:21:03 2019
Host name : nazare070.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 1.100
*******************************************************************
*********** 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 -0.13816438 Isotope 1
1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.298594 0.000000 1.000000 0.000000
IC 0.298594 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1692529.56 MHz ( 56.456709 cm-1)
@ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279
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
-2.617379 -0.465086 -0.149672 -0.071864
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 17:21:03 2019
Host name : nazare070.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 -7.29646678593 1.20D+00 -7.30D+00 2 0 0 0
Virial theorem: -V/T = 1.782976
@ MULPOP Li 0.43; H -0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.37662894580 2.47D-01 -8.02D-02 2 0 0 0
Virial theorem: -V/T = 1.844851
@ MULPOP Li -0.77; H 0.77;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.38504385951 6.20D-02 -8.41D-03 2 0 0 0
Virial theorem: -V/T = 1.854237
@ MULPOP Li -1.04; H 1.04;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.38685861136 2.99D-02 -1.81D-03 2 0 0 0
Virial theorem: -V/T = 1.855281
@ MULPOP Li -1.08; H 1.08;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.38760343895 8.19D-03 -7.45D-04 2 0 0 0
Virial theorem: -V/T = 1.855312
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 6 -7.38767715961 1.91D-03 -7.37D-05 2 0 0 0
Virial theorem: -V/T = 1.855272
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 7 -7.38768102630 1.27D-04 -3.87D-06 2 0 0 0
Virial theorem: -V/T = 1.855284
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 8 -7.38768103362 1.12D-05 -7.32D-09 2 0 0 0
Virial theorem: -V/T = 1.855286
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 9 -7.38768103366 1.61D-06 -4.47D-11 2 0 0 0
Virial theorem: -V/T = 1.855286
@ MULPOP Li -1.10; H 1.10;
-----------------------------------------------------------------------------
@ 10 -7.38768103366 3.38D-07 -1.14D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.387681033663 3.38D-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 -2.71303863 -0.28686352 -0.00181301 0.08791110 0.12946373
0.35007559 0.36640224 0.64250577 0.79994265 1.61615051
3.39789649
2 B1 0.04236005 0.15790825 0.36613593 1.50833446
3 B2 0.04236005 0.15790825 0.36613593 1.50833446
4 A2 0.36640224
E(LUMO) : -0.00181301 au (symmetry 1)
- E(HOMO) : -0.28686352 au (symmetry 1)
------------------------------------------
gap : 0.28505051 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.387681033663
@ Nuclear repulsion: 2.727272727273
@ Electronic energy: -10.114953760935
@ Final gradient norm: 0.000000337923
Date and time (Linux) : Wed Oct 9 17:21:03 2019
Host name : nazare070.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 1.0326 0.1015 -0.0703 0.1130 -0.1585 0.0761 -0.0000
2 Li :s 0.1430 1.2295 -0.1202 0.3790 -0.8410 0.3322 -0.0000
3 Li :s -0.0377 -0.0934 0.8695 -0.5421 1.6041 0.1533 0.0000
4 Li :pz 0.0566 0.6522 -0.3487 0.7416 0.7089 -0.0447 -0.0000
5 Li :pz -0.0058 -0.1149 -0.4143 -1.1575 -0.2517 0.1098 0.0000
6 Li :dxx -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 -0.5000
7 Li :dyy -0.0015 -0.0653 -0.0313 -0.0366 -0.1286 -0.3716 0.5000
8 Li :dzz 0.0093 -0.0210 -0.0015 0.0116 -0.1706 0.4848 0.0000
9 H :s 0.1710 0.9115 -0.2815 0.2704 -0.1758 0.2957 0.0000
10 H :s -0.2706 -0.9547 0.2088 -0.3291 -0.2381 -0.5096 0.0000
11 H :pz -0.0189 -0.0132 0.0177 -0.0293 0.0447 -0.0221 0.0000
Orbital 8 9 10 11
1 Li :s -0.1498 -0.3073 -4.0720 5.6366
2 Li :s -1.8269 -0.9505 -11.9017 12.0947
3 Li :s -0.6933 0.4312 1.4986 -1.3889
4 Li :pz 0.6020 -0.0846 -2.8124 2.4741
5 Li :pz -0.2092 -0.2704 0.5167 -0.4354
6 Li :dxx 0.7363 -0.3372 1.5611 -1.5934
7 Li :dyy 0.7363 -0.3372 1.5611 -1.5934
8 Li :dzz 0.9273 -0.2573 0.8985 -1.2677
9 H :s -0.5210 -2.7905 -0.5367 -0.7971
10 H :s -0.2142 4.3244 6.9068 -5.9488
11 H :pz -0.1045 0.0417 1.2505 0.8041
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.1281 -1.2714 0.1114 -0.5698
2 Li :px 0.9105 0.9096 -0.0249 0.2559
3 Li :dxz -0.0599 0.0813 0.9949 -0.2751
4 H :px 0.0230 0.0015 0.0011 1.1305
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.1281 -1.2714 0.1114 -0.5698
2 Li :py 0.9105 0.9096 -0.0249 0.2559
3 Li :dyz -0.0599 0.0813 0.9949 -0.2751
4 H :py 0.0230 0.0015 0.0011 1.1305
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 17:21:03 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.7130
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 : -7.4122675829305393
Iter. 1: Coupled cluster CC2 energy : -7.4122654544511972
Iter. 2: Coupled cluster CC2 energy : -7.4123658683637039
Iter. 3: Coupled cluster CC2 energy : -7.4123781288616666
Iter. 4: Coupled cluster CC2 energy : -7.4123776503999688
Iter. 5: Coupled cluster CC2 energy : -7.4123787586269181
Iter. 6: Coupled cluster CC2 energy : -7.4123787603372921
CC2 energy converged to within 0.10D-07 is -7.412378760337
Final 2-norm of the CC vector function: 1.78329867D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.3876810337
Total MP2 energy: -7.4122675829
Total CC2 energy: -7.4123787603
+--------------------------------------------+
! 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 0.0894150322 2.4331067958
2 0.2233758221 6.0783653183
3 0.2372927817 6.4570650531
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.322963728121737
@@ 1 2 -7.189002938241067
@@ 1 3 -7.175085978637612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3239 %
Double Excitation Contribution : 2.6761 %
||T1||/||T2|| : 6.0306
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 | | 0.904788 |
| 1 1 | 2 1 | 2 | | -0.199463 |
| 1 1 | 3 1 | 3 | | -0.332470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084699 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083047 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.065659 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.046117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1809 %
Double Excitation Contribution : 2.8191 %
||T1||/||T2|| : 5.8713
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 | | 0.233443 |
| 1 1 | 2 1 | 2 | | 0.954193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042197 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.047175 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.097809 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050595 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.062906 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.040882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8424 %
Double Excitation Contribution : 4.1576 %
||T1||/||T2|| : 4.8013
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 | | 0.302272 |
| 1 1 | 3 1 | 3 | | 0.915536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047325 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.053124 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107227 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.100706 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064627 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.055940 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.047584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040781
--------------------------
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 0.0633562001 1.7240099042
2 0.1945823162 5.2948541662
3 0.2334711721 6.3530737656
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.349022560194619
@@ 1 2 -7.217796444149616
@@ 1 3 -7.178907588252430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6557 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3443 %
||T1||/||T2|| : 17.0127
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 | | 0.876035 |
| 1 1 | 2 1 | 2 | | -0.359835 |
| 1 1 | 3 1 | 3 | | -0.265570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023889 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.013392 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031514 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022646 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.020168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199655
Printed all double excitations greater than 0.011736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3286 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6714 %
||T1||/||T2|| : 12.1633
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 | | 0.268320 |
| 1 1 | 2 1 | 2 | | 0.871371 |
| 1 1 | 3 1 | 3 | | -0.363013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055078 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.018235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.023058 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033351 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.026191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1629 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8371 %
||T1||/||T2|| : 10.8839
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 | | 0.375198 |
| 1 1 | 2 1 | 2 | | 0.245039 |
| 1 1 | 3 1 | 3 | | 0.882224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043957 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031592 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019351 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041750 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032835 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028900 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.019789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018299
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466344318 3.9901258624
2 0.2461637327 6.6984559083
3 0.4264740926 11.6049503899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.265744328527507
@@ 2 2 -7.166215027666197
@@ 2 3 -6.985904667715915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8077 %
Double Excitation Contribution : 4.1923 %
||T1||/||T2|| : 4.7805
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 | | 0.871253 |
| 2 1 | 2 1 | 2 | | -0.446088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104469 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094243 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076700 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.059560 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.045994 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045951 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3316 %
Double Excitation Contribution : 3.6684 %
||T1||/||T2|| : 5.1244
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 | | 0.440591 |
| 2 1 | 2 1 | 2 | | 0.876627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061352 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069525 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.047924 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.045223 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.078753 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068310 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.072067 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.040752 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.044459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9380 %
Double Excitation Contribution : 3.0620 %
||T1||/||T2|| : 5.6266
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 | | -0.984369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057812 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049704 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058731 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.074115 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.050422 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.069064 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034997
*******************************************************************************
--------------------------
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. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065306322 2.8988459640
2 0.2317890956 6.3073021357
3 0.3807987910 10.3620622081
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.305848128097815
@@ 2 2 -7.180589664751969
@@ 2 3 -7.031579969354533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6490 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3510 %
||T1||/||T2|| : 16.8495
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 | | 0.759619 |
| 2 1 | 2 1 | 2 | | -0.623677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024553 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027622 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020228 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021853 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.016992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1152 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8848 %
||T1||/||T2|| : 10.5838
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 | | 0.636437 |
| 2 1 | 2 1 | 2 | | 0.755858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039044 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040513 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027236 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028827 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021682 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.031745 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031578 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.021467 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.021602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5077 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4923 %
||T1||/||T2|| : 14.2168
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 | | -0.976813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.014650 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.036567 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.032584 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.027391 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.022378 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.018484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014033
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466344318 3.9901258624
2 0.2461637327 6.6984559083
3 0.4264740926 11.6049503899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.265744328527508
@@ 3 2 -7.166215027666198
@@ 3 3 -6.985904667715915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8077 %
Double Excitation Contribution : 4.1923 %
||T1||/||T2|| : 4.7805
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 | | 0.871253 |
| 3 1 | 2 1 | 2 | | -0.446088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104469 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094243 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.076700 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.059560 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.045994 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045951 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3316 %
Double Excitation Contribution : 3.6684 %
||T1||/||T2|| : 5.1244
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 | | 0.440591 |
| 3 1 | 2 1 | 2 | | 0.876627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061352 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069525 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.047924 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.045223 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.078753 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068310 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.072067 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.040752 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.044459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9380 %
Double Excitation Contribution : 3.0620 %
||T1||/||T2|| : 5.6266
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 | | -0.984369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057812 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049704 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058731 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.074115 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.050422 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.069064 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034997
*******************************************************************************
--------------------------
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. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065306322 2.8988459640
2 0.2317890956 6.3073021357
3 0.3807987910 10.3620622081
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.305848128097815
@@ 3 2 -7.180589664751968
@@ 3 3 -7.031579969354532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6490 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3510 %
||T1||/||T2|| : 16.8495
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 | | 0.759619 |
| 3 1 | 2 1 | 2 | | -0.623677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024553 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027622 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020228 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021853 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.016992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1152 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8848 %
||T1||/||T2|| : 10.5838
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 | | 0.636437 |
| 3 1 | 2 1 | 2 | | 0.755858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039044 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040513 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027236 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028827 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021682 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.031745 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031578 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.021467 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.021602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5077 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4923 %
||T1||/||T2|| : 14.2168
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 | | -0.976813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.014650 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.036567 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.032584 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.027391 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.022378 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.018484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014033
*******************************************************************************
--------------------------
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 0.4009275218 10.9097928373
2 0.6597586946 17.9529473234
3 0.7739953515 21.0614848855
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.011451238489691
@@ 4 2 -6.752620065783706
@@ 4 3 -6.638383408871110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7430 %
Double Excitation Contribution : 5.2570 %
||T1||/||T2|| : 4.2453
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 | | 0.973360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073461 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065124 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.065124 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.076183 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.091100 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.082858 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.087017 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.058554 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.048516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.973360
Printed all double excitations greater than 0.045856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4529 %
Double Excitation Contribution : 99.5471 %
||T1||/||T2|| : 0.0674
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 | | 0.067296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.997247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.013459
Printed all double excitations greater than 0.199547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0615 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 | -0.707104 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707109 |
+=============================================================================+
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 0.3955336209 10.7630173266
2 0.6584471534 17.9172584740
3 0.7739984993 21.0615705435
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.016845139424247
@@ 4 2 -6.753931606903626
@@ 4 3 -6.638380260995587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5290 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4710 %
||T1||/||T2|| : 14.5365
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 | | 0.997642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.033813 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.034760 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.029327 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.025377 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.022765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9173 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 : 21.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0034 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9966 %
||T1||/||T2|| : 0.0059
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 | | -0.005850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001170
Printed all double excitations greater than 0.199997
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 : -7.4123787603372921
Iter. 1: Coupled cluster CCSD energy : -7.4196922198887840
Iter. 2: Coupled cluster CCSD energy : -7.4238134808504350
Iter. 3: Coupled cluster CCSD energy : -7.4240735469780583
Iter. 4: Coupled cluster CCSD energy : -7.4242153616388205
Iter. 5: Coupled cluster CCSD energy : -7.4242126873493879
Iter. 6: Coupled cluster CCSD energy : -7.4242332113011784
Iter. 7: Coupled cluster CCSD energy : -7.4242424578117019
Iter. 8: Coupled cluster CCSD energy : -7.4242403434770381
Iter. 9: Coupled cluster CCSD energy : -7.4242404950340974
Iter. 10: Coupled cluster CCSD energy : -7.4242405648553262
Iter. 11: Coupled cluster CCSD energy : -7.4242405740252266
CCSD energy converged to within 0.10D-07 is -7.424240574025
Final 2-norm of the CC vector function: 1.27673855D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4123787603
Total CCSD energy: -7.4242405740
+--------------------------------------------+
! 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 0.0815057160 2.2178833523
2 0.2143085901 5.8316333846
3 0.2290280085 6.2321691348
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.342734858065713
@@ 1 2 -7.209931983930344
@@ 1 3 -7.195212565501632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8849 %
Double Excitation Contribution : 10.1151 %
||T1||/||T2|| : 2.9810
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 | | 0.871467 |
| 1 1 | 2 1 | 2 | | -0.192942 |
| 1 1 | 3 1 | 3 | | -0.313434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.189615
Printed all double excitations greater than 0.063609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3668 %
Double Excitation Contribution : 9.6332 %
||T1||/||T2|| : 3.0628
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 | | 0.928073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190123
Printed all double excitations greater than 0.062075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9857 %
Double Excitation Contribution : 11.0143 %
||T1||/||T2|| : 2.8424
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 | | 0.315342 |
| 1 1 | 3 1 | 3 | | 0.881063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075297 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081720 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.163535 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156790 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.116420 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.090437 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.104660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.188664
Printed all double excitations greater than 0.066376
--------------------------
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 0.0654580105 1.7812030738
2 0.1896921822 5.1617868512
3 0.2270585704 6.1785779973
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.358782563509578
@@ 1 2 -7.234548391835357
@@ 1 3 -7.197182003627295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0047 %
||T1||/||T2|| : 9.9261
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 | | 0.882614 |
| 1 1 | 2 1 | 2 | | -0.335394 |
| 1 1 | 3 1 | 3 | | -0.271248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5037 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4963 %
||T1||/||T2|| : 6.2498
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 | | 0.223382 |
| 1 1 | 2 1 | 2 | | 0.884701 |
| 1 1 | 3 1 | 3 | | -0.338163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1740 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8260 %
||T1||/||T2|| : 5.8640
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 | | 0.363225 |
| 1 1 | 2 1 | 2 | | 0.237999 |
| 1 1 | 3 1 | 3 | | 0.878556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064328 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.080367 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.037389 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076517 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057583 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045420 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033621
*******************************************************************************
--------------------------
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 0.1356485642 3.6911851979
2 0.2388431826 6.4992536065
3 0.4155197522 11.3068676238
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.288592009829446
@@ 2 2 -7.185397391468011
@@ 2 3 -7.008720821829601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 2 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 2 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6115 %
Double Excitation Contribution : 18.3885 %
||T1||/||T2|| : 2.1067
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 | | -0.900225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.180678
Printed all double excitations greater than 0.085764
*******************************************************************************
--------------------------
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 0.1062272847 2.8905914569
2 0.2253404290 6.1318249906
3 0.3665322115 9.9738488335
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.318013289350772
@@ 2 2 -7.198900145059479
@@ 2 3 -7.057708362486554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 2 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 2 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2628 %
Double Excitation Contribution (+/-): 0.0000 % / 67.7372 %
||T1||/||T2|| : 0.6901
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 | | 0.244589 |
| 2 1 | 2 1 | 2 | | -0.217663 |
| 2 1 | 3 1 | 3 | | -0.464141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.113601
Printed all double excitations greater than 0.164605
*******************************************************************************
--------------------------
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 0.1356485642 3.6911851979
2 0.2388431826 6.4992536065
3 0.4155197522 11.3068676238
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.288592009829447
@@ 3 2 -7.185397391468012
@@ 3 3 -7.008720821829601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 3 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 3 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6115 %
Double Excitation Contribution : 18.3885 %
||T1||/||T2|| : 2.1067
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 | | -0.900225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.180678
Printed all double excitations greater than 0.085764
*******************************************************************************
--------------------------
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 0.1062272847 2.8905914569
2 0.2253404290 6.1318249906
3 0.3665322115 9.9738488335
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.318013289350773
@@ 3 2 -7.198900145059480
@@ 3 3 -7.057708362486554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 3 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 3 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2628 %
Double Excitation Contribution (+/-): 0.0000 % / 67.7372 %
||T1||/||T2|| : 0.6901
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 | | 0.244589 |
| 3 1 | 2 1 | 2 | | -0.217663 |
| 3 1 | 3 1 | 3 | | -0.464141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.113601
Printed all double excitations greater than 0.164605
*******************************************************************************
--------------------------
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 0.3668977545 9.9837957634
2 0.4433950369 12.0653927070
3 0.5420088367 14.7488107009
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.057342819527005
@@ 4 2 -6.980845537083487
@@ 4 3 -6.882231737315260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3869 %
Double Excitation Contribution : 38.6131 %
||T1||/||T2|| : 1.2609
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 | | 0.783498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.783498
Printed all double excitations greater than 0.124279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8583 %
Double Excitation Contribution : 75.1417 %
||T1||/||T2|| : 0.5752
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 | | -0.498581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.498581
Printed all double excitations greater than 0.173369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7488 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 | -0.668211 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.200894 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.668211 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.200894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
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 0.3878211446 10.5531501708
2 0.4018150987 10.9339450314
3 0.5468842060 14.8814762490
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.036419429412885
@@ 4 2 -7.022425475349240
@@ 4 3 -6.877356367982008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7073 %
||T1||/||T2|| : 5.9948
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 | | 0.986371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.986371
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9339 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 | 0.440526 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
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 : 14.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6177 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3823 %
||T1||/||T2|| : 0.0788
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 | | -0.078594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.665207 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.665204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.015719
Printed all double excitations greater than 0.199381
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 : -7.4242405740252266
Iter. 1: Coupled cluster CC3 energy : -7.4242405698002587
CC3 energy converged to within 0.10D-07 is -7.424240569800
Final 2-norm of the CC vector function: 4.55810715D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4242405740
Total CC3 energy: -7.4242405698
+--------------------------------------------+
! 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= 0.229028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0815057228 2.2178835397
2 0.2143085733 5.8316329270
3 0.2290280041 6.2321690134
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.342734846953612
@@ 1 2 -7.209931996519043
@@ 1 3 -7.195212565735948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8849 %
Double Excitation Contribution : 10.1151 %
||T1||/||T2|| : 2.9810
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 | | 0.871467 |
| 1 1 | 2 1 | 2 | | -0.192942 |
| 1 1 | 3 1 | 3 | | -0.313434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.189615
Printed all double excitations greater than 0.063609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3668 %
Double Excitation Contribution : 9.6332 %
||T1||/||T2|| : 3.0628
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 | | 0.928073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190123
Printed all double excitations greater than 0.062075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9857 %
Double Excitation Contribution : 11.0143 %
||T1||/||T2|| : 2.8424
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 | | 0.315342 |
| 1 1 | 3 1 | 3 | | 0.881063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075297 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081720 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.163535 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156790 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.116420 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.090437 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.104660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.188664
Printed all double excitations greater than 0.066376
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= 0.229028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081506 2.217884
2 0.214309 5.831633
3 0.229028 6.232169
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 -7.195212565735947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8849 %
Double Excitation Contribution : 10.1151 %
||T1||/||T2|| : 2.9810
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 | | 0.871467 |
| 1 1 | 2 1 | 2 | | -0.192942 |
| 1 1 | 3 1 | 3 | | -0.313434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.189615
Printed all double excitations greater than 0.063609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3668 %
Double Excitation Contribution : 9.6332 %
||T1||/||T2|| : 3.0628
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 | | 0.928073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190123
Printed all double excitations greater than 0.062075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9857 %
Double Excitation Contribution : 11.0143 %
||T1||/||T2|| : 2.8424
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 | | 0.315342 |
| 1 1 | 3 1 | 3 | | 0.881063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075297 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081720 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.163535 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156790 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.116420 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.090437 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.104660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.188664
Printed all double excitations greater than 0.066376
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= 0.214309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081506 2.217884
2 0.214309 5.831633
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 -7.209931996519043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8849 %
Double Excitation Contribution : 10.1151 %
||T1||/||T2|| : 2.9810
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 | | 0.871467 |
| 1 1 | 2 1 | 2 | | -0.192942 |
| 1 1 | 3 1 | 3 | | -0.313434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.189615
Printed all double excitations greater than 0.063609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3668 %
Double Excitation Contribution : 9.6332 %
||T1||/||T2|| : 3.0628
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 | | 0.928073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.136394 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.178015 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098794 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.108296 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190123
Printed all double excitations greater than 0.062075
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081506 2.217884
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 -7.342734846953611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8849 %
Double Excitation Contribution : 10.1151 %
||T1||/||T2|| : 2.9810
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 | | 0.871467 |
| 1 1 | 2 1 | 2 | | -0.192942 |
| 1 1 | 3 1 | 3 | | -0.313434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.156368 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.178543 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.127317 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072208 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.088487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.189615
Printed all double excitations greater than 0.063609
--------------------------
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= 0.227059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0654579982 1.7812027386
2 0.1896921922 5.1617871234
3 0.2270585696 6.1785779747
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.358782571603376
@@ 1 2 -7.234548377606856
@@ 1 3 -7.197182000232845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0047 %
||T1||/||T2|| : 9.9261
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 | | 0.882614 |
| 1 1 | 2 1 | 2 | | -0.335394 |
| 1 1 | 3 1 | 3 | | -0.271248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5037 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4963 %
||T1||/||T2|| : 6.2498
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 | | 0.223382 |
| 1 1 | 2 1 | 2 | | 0.884701 |
| 1 1 | 3 1 | 3 | | -0.338163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1740 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8260 %
||T1||/||T2|| : 5.8640
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 | | 0.363225 |
| 1 1 | 2 1 | 2 | | 0.237999 |
| 1 1 | 3 1 | 3 | | 0.878556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064328 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.080367 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.037389 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076517 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057583 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045420 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033621
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= 0.227059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065458 1.781203
2 0.189692 5.161787
3 0.227059 6.178578
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 -7.197182000232846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0047 %
||T1||/||T2|| : 9.9261
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 | | 0.882614 |
| 1 1 | 2 1 | 2 | | -0.335394 |
| 1 1 | 3 1 | 3 | | -0.271248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5037 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4963 %
||T1||/||T2|| : 6.2498
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 | | 0.223382 |
| 1 1 | 2 1 | 2 | | 0.884701 |
| 1 1 | 3 1 | 3 | | -0.338163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1740 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8260 %
||T1||/||T2|| : 5.8640
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 | | 0.363225 |
| 1 1 | 2 1 | 2 | | 0.237999 |
| 1 1 | 3 1 | 3 | | 0.878556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064328 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.080367 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.037389 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.076517 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057583 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045420 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033621
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= 0.189692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065458 1.781203
2 0.189692 5.161787
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 -7.234548377606856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0047 %
||T1||/||T2|| : 9.9261
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 | | 0.882614 |
| 1 1 | 2 1 | 2 | | -0.335394 |
| 1 1 | 3 1 | 3 | | -0.271248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5037 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4963 %
||T1||/||T2|| : 6.2498
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 | | 0.223382 |
| 1 1 | 2 1 | 2 | | 0.884701 |
| 1 1 | 3 1 | 3 | | -0.338163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.108676 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034035 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.034105 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045738 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.046059 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065458 1.781203
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 -7.358782571603376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0047 %
||T1||/||T2|| : 9.9261
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 | | 0.882614 |
| 1 1 | 2 1 | 2 | | -0.335394 |
| 1 1 | 3 1 | 3 | | -0.271248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045994 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020412 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038910 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
*******************************************************************************
--------------------------
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= 0.415520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1356485594 3.6911850684
2 0.2388431784 6.4992534924
3 0.4155197453 11.3068674351
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.288592010361828
@@ 2 2 -7.185397391435446
@@ 2 3 -7.008720824540327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 2 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 2 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6115 %
Double Excitation Contribution : 18.3885 %
||T1||/||T2|| : 2.1067
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 | | -0.900225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.180678
Printed all double excitations greater than 0.085764
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= 0.415520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135649 3.691185
2 0.238843 6.499253
3 0.415520 11.306867
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 -7.008720824540327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 2 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 2 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6115 %
Double Excitation Contribution : 18.3885 %
||T1||/||T2|| : 2.1067
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 | | -0.900225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.180678
Printed all double excitations greater than 0.085764
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= 0.238843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135649 3.691185
2 0.238843 6.499253
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 -7.185397391435446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 2 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 2 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135649 3.691185
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 -7.288592010361828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 2 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
*******************************************************************************
--------------------------
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= 0.366532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1062272773 2.8905912572
2 0.2253404258 6.1318249042
3 0.3665322072 9.9738487165
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.318013292464302
@@ 2 2 -7.198900144010605
@@ 2 3 -7.057708362560085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 2 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 2 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2628 %
Double Excitation Contribution (+/-): 0.0000 % / 67.7372 %
||T1||/||T2|| : 0.6901
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 | | 0.244589 |
| 2 1 | 2 1 | 2 | | -0.217663 |
| 2 1 | 3 1 | 3 | | -0.464141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.113601
Printed all double excitations greater than 0.164605
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= 0.366532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106227 2.890591
2 0.225340 6.131825
3 0.366532 9.973849
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 -7.057708362560086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 2 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 2 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2628 %
Double Excitation Contribution (+/-): 0.0000 % / 67.7372 %
||T1||/||T2|| : 0.6901
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 | | 0.244589 |
| 2 1 | 2 1 | 2 | | -0.217663 |
| 2 1 | 3 1 | 3 | | -0.464141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.113601
Printed all double excitations greater than 0.164605
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= 0.225340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106227 2.890591
2 0.225340 6.131825
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 -7.198900144010605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 2 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 2 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106227 2.890591
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 -7.318013292464302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 2 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
*******************************************************************************
--------------------------
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= 0.415520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1356485594 3.6911850684
2 0.2388431784 6.4992534924
3 0.4155197453 11.3068674351
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.288592010361828
@@ 3 2 -7.185397391435446
@@ 3 3 -7.008720824540326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 3 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 3 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6115 %
Double Excitation Contribution : 18.3885 %
||T1||/||T2|| : 2.1067
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 | | -0.900225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.180678
Printed all double excitations greater than 0.085764
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= 0.415520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135649 3.691185
2 0.238843 6.499253
3 0.415520 11.306867
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 -7.008720824540326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 3 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 3 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6115 %
Double Excitation Contribution : 18.3885 %
||T1||/||T2|| : 2.1067
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 | | -0.900225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202576 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.087875 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.218449 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.131400 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.087654 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.112458 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.116579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.180678
Printed all double excitations greater than 0.085764
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= 0.238843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135649 3.691185
2 0.238843 6.499253
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 -7.185397391435446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 3 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7229 %
Double Excitation Contribution : 11.2771 %
||T1||/||T2|| : 2.8049
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 | | 0.432696 |
| 3 1 | 2 1 | 2 | | 0.836323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078399 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097241 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071332 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.067196 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.173056 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.140580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.122159 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.096935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188386
Printed all double excitations greater than 0.067163
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135649 3.691185
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 -7.288592010361829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9412 %
Double Excitation Contribution : 13.0588 %
||T1||/||T2|| : 2.5802
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 | | 0.827867 |
| 3 1 | 2 1 | 2 | | -0.428910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.180996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.167954 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118298 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.090559 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110257 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.086118 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.186485
Printed all double excitations greater than 0.072274
*******************************************************************************
--------------------------
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= 0.366532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1062272773 2.8905912572
2 0.2253404258 6.1318249042
3 0.3665322072 9.9738487165
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.318013292464303
@@ 3 2 -7.198900144010605
@@ 3 3 -7.057708362560086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 3 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 3 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2628 %
Double Excitation Contribution (+/-): 0.0000 % / 67.7372 %
||T1||/||T2|| : 0.6901
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 | | 0.244589 |
| 3 1 | 2 1 | 2 | | -0.217663 |
| 3 1 | 3 1 | 3 | | -0.464141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.113601
Printed all double excitations greater than 0.164605
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= 0.366532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106227 2.890591
2 0.225340 6.131825
3 0.366532 9.973849
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 -7.057708362560086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 3 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 3 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2628 %
Double Excitation Contribution (+/-): 0.0000 % / 67.7372 %
||T1||/||T2|| : 0.6901
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 | | 0.244589 |
| 3 1 | 2 1 | 2 | | -0.217663 |
| 3 1 | 3 1 | 3 | | -0.464141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.427696 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200979 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.185394 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.468549 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.208644 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 12 | -0.174486 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.241849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.113601
Printed all double excitations greater than 0.164605
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= 0.225340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106227 2.890591
2 0.225340 6.131825
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 -7.198900144010605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 3 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8464 %
||T1||/||T2|| : 5.8423
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 | | 0.595580 |
| 3 1 | 2 1 | 2 | | 0.776151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.068326 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.067200 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044646 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042845 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.051632 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.063717 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062546 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040015 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.035300 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106227 2.890591
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 -7.318013292464303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7309 %
||T1||/||T2|| : 7.5348
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 | | 0.771701 |
| 3 1 | 2 1 | 2 | | -0.600519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.062465 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062107 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041141 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.037583 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041073 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037331 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
*******************************************************************************
--------------------------
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= 0.542009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3668977490 9.9837956129
2 0.4433950335 12.0653926125
3 0.5420088325 14.7488105859
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.057342820833341
@@ 4 2 -6.980845536330883
@@ 4 3 -6.882231737315247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3869 %
Double Excitation Contribution : 38.6131 %
||T1||/||T2|| : 1.2609
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 | | 0.783498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.783498
Printed all double excitations greater than 0.124279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8583 %
Double Excitation Contribution : 75.1417 %
||T1||/||T2|| : 0.5752
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 | | -0.498581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.498581
Printed all double excitations greater than 0.173369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7488 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 | -0.668211 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.200894 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.668211 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.200894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
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= 0.542009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366898 9.983796
2 0.443395 12.065393
3 0.542009 14.748811
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 -6.882231737315247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3869 %
Double Excitation Contribution : 38.6131 %
||T1||/||T2|| : 1.2609
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 | | 0.783498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.783498
Printed all double excitations greater than 0.124279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8583 %
Double Excitation Contribution : 75.1417 %
||T1||/||T2|| : 0.5752
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 | | -0.498581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.498581
Printed all double excitations greater than 0.173369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7488 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 | -0.668211 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.200894 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.668211 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.200894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
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= 0.443395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366898 9.983796
2 0.443395 12.065393
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 -6.980845536330883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3869 %
Double Excitation Contribution : 38.6131 %
||T1||/||T2|| : 1.2609
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 | | 0.783498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.783498
Printed all double excitations greater than 0.124279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8583 %
Double Excitation Contribution : 75.1417 %
||T1||/||T2|| : 0.5752
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 | | -0.498581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.399398 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.394415 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.394415 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.303005 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.245920 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.187461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.498581
Printed all double excitations greater than 0.173369
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366898 9.983796
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 -7.057342820833341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3869 %
Double Excitation Contribution : 38.6131 %
||T1||/||T2|| : 1.2609
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 | | 0.783498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.232390 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.271242 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.271242 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.291737 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.127427 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.783498
Printed all double excitations greater than 0.124279
*******************************************************************************
--------------------------
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= 0.546884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3878211431 10.5531501307
2 0.4018150945 10.9339449165
3 0.5468842019 14.8814761366
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.036419426661723
@@ 4 2 -7.022425475349226
@@ 4 3 -6.877356367886683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7073 %
||T1||/||T2|| : 5.9948
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 | | 0.986371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.986371
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9339 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 | 0.440526 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
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 : 14.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6177 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3823 %
||T1||/||T2|| : 0.0788
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 | | -0.078594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.665207 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.665204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.078594
Printed all double excitations greater than 0.199381
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= 0.546884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387821 10.553150
2 0.401815 10.933945
3 0.546884 14.881476
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 -6.877356367886683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7073 %
||T1||/||T2|| : 5.9948
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 | | 0.986371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.986371
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9339 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 | 0.440526 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
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 : 14.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6177 %
Double Excitation Contribution (+/-): 0.0000 % / 99.3823 %
||T1||/||T2|| : 0.0788
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 | | -0.078594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.665207 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.665204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.078594
Printed all double excitations greater than 0.199381
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= 0.401815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387821 10.553150
2 0.401815 10.933945
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 -7.022425475349226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7073 %
||T1||/||T2|| : 5.9948
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 | | 0.986371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.986371
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9339 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 | 0.440526 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.478352 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.478352 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.462156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
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= 0.387821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387821 10.553150
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 -7.036419426661723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7073 %
||T1||/||T2|| : 5.9948
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 | | 0.986371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.093108 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.088170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061114 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.046583 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.986371
Printed all double excitations greater than 0.032908
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.3876810337
Total MP2 energy: -7.4122675829
Total CC2 energy: -7.4123787603
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0894150 | 2.43311 | 19624.331 | 97.32 |
| ^1A1 | 2 | 0.2233758 | 6.07837 | 49025.326 | 97.18 |
| ^1A1 | 3 | 0.2372928 | 6.45707 | 52079.745 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0633562 | 1.72401 | 13905.079 | 99.66 |
| ^3A1 | 2 | 0.1945823 | 5.29485 | 42705.882 | 99.33 |
| ^3A1 | 3 | 0.2334712 | 6.35307 | 51240.999 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1466344 | 3.99013 | 32182.538 | 95.81 |
| ^1B1 | 2 | 0.2461637 | 6.69846 | 54026.694 | 96.33 |
| ^1B1 | 3 | 0.4264741 | 11.60495 | 93600.243 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1065306 | 2.89885 | 23380.771 | 99.65 |
| ^3B1 | 2 | 0.2317891 | 6.30730 | 50871.826 | 99.12 |
| ^3B1 | 3 | 0.3807988 | 10.36206 | 83575.674 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1466344 | 3.99013 | 32182.538 | 95.81 |
| ^1B2 | 2 | 0.2461637 | 6.69846 | 54026.694 | 96.33 |
| ^1B2 | 3 | 0.4264741 | 11.60495 | 93600.243 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1065306 | 2.89885 | 23380.771 | 99.65 |
| ^3B2 | 2 | 0.2317891 | 6.30730 | 50871.826 | 99.12 |
| ^3B2 | 3 | 0.3807988 | 10.36206 | 83575.674 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4009275 | 10.90979 | 87993.419 | 94.74 |
| ^1A2 | 2 | 0.6597587 | 17.95295 | 144800.295 | 0.45 |
| ^1A2 | 3 | 0.7739954 | 21.06148 | 169872.343 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3955336 | 10.76302 | 86809.595 | 99.53 |
| ^3A2 | 2 | 0.6584472 | 17.91726 | 144512.445 | 0.00 |
| ^3A2 | 3 | 0.7739985 | 21.06157 | 169873.034 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3229637281
2 ^1A1 -7.1890029382
3 ^1A1 -7.1750859786
1 ^3A1 -7.3490225602
2 ^3A1 -7.2177964441
3 ^3A1 -7.1789075883
1 ^1B1 -7.2657443285
2 ^1B1 -7.1662150277
3 ^1B1 -6.9859046677
1 ^3B1 -7.3058481281
2 ^3B1 -7.1805896648
3 ^3B1 -7.0315799694
1 ^1B2 -7.2657443285
2 ^1B2 -7.1662150277
3 ^1B2 -6.9859046677
1 ^3B2 -7.3058481281
2 ^3B2 -7.1805896648
3 ^3B2 -7.0315799694
1 ^1A2 -7.0114512385
2 ^1A2 -6.7526200658
3 ^1A2 -6.6383834089
1 ^3A2 -7.0168451394
2 ^3A2 -6.7539316069
3 ^3A2 -6.6383802610
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4123787603
Total CCSD energy: -7.4242405740
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0815057 | 2.21788 | 17888.437 | 89.88 |
| ^1A1 | 2 | 0.2143086 | 5.83163 | 47035.298 | 90.37 |
| ^1A1 | 3 | 0.2290280 | 6.23217 | 50265.837 | 88.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0654580 | 1.78120 | 14366.373 | 99.00 |
| ^3A1 | 2 | 0.1896922 | 5.16179 | 41632.621 | 97.50 |
| ^3A1 | 3 | 0.2270586 | 6.17858 | 49833.596 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1356486 | 3.69119 | 29771.418 | 86.94 |
| ^1B1 | 2 | 0.2388432 | 6.49925 | 52420.019 | 88.72 |
| ^1B1 | 3 | 0.4155198 | 11.30687 | 91196.044 | 81.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1062273 | 2.89059 | 23314.194 | 98.27 |
| ^3B1 | 2 | 0.2253404 | 6.13182 | 49456.507 | 97.15 |
| ^3B1 | 3 | 0.3665322 | 9.97385 | 80444.521 | 32.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1356486 | 3.69119 | 29771.418 | 86.94 |
| ^1B2 | 2 | 0.2388432 | 6.49925 | 52420.019 | 88.72 |
| ^1B2 | 3 | 0.4155198 | 11.30687 | 91196.044 | 81.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1062273 | 2.89059 | 23314.194 | 98.27 |
| ^3B2 | 2 | 0.2253404 | 6.13182 | 49456.507 | 97.15 |
| ^3B2 | 3 | 0.3665322 | 9.97385 | 80444.521 | 32.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3668978 | 9.98380 | 80524.749 | 61.39 |
| ^1A2 | 2 | 0.4433950 | 12.06539 | 97313.961 | 24.86 |
| ^1A2 | 3 | 0.5420088 | 14.74881 | 118957.189 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3878211 | 10.55315 | 85116.902 | 97.29 |
| ^3A2 | 2 | 0.4018151 | 10.93395 | 88188.220 | 0.00 |
| ^3A2 | 3 | 0.5468842 | 14.88148 | 120027.208 | 0.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3427348581
2 ^1A1 -7.2099319839
3 ^1A1 -7.1952125655
1 ^3A1 -7.3587825635
2 ^3A1 -7.2345483918
3 ^3A1 -7.1971820036
1 ^1B1 -7.2885920098
2 ^1B1 -7.1853973915
3 ^1B1 -7.0087208218
1 ^3B1 -7.3180132894
2 ^3B1 -7.1989001451
3 ^3B1 -7.0577083625
1 ^1B2 -7.2885920098
2 ^1B2 -7.1853973915
3 ^1B2 -7.0087208218
1 ^3B2 -7.3180132894
2 ^3B2 -7.1989001451
3 ^3B2 -7.0577083625
1 ^1A2 -7.0573428195
2 ^1A2 -6.9808455371
3 ^1A2 -6.8822317373
1 ^3A2 -7.0364194294
2 ^3A2 -7.0224254753
3 ^3A2 -6.8773563680
Total SCF energy: -7.3876810337
Total RSTAR energy: -7.4242405740
Total CC3 energy: -7.4242405698
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0815057 | 2.21788 | 17888.438 | 89.88 |
| ^1A1 | 2 | 0.2143086 | 5.83163 | 47035.295 | 90.37 |
| ^1A1 | 3 | 0.2290280 | 6.23217 | 50265.836 | 88.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0654580 | 1.78120 | 14366.370 | 99.00 |
| ^3A1 | 2 | 0.1896922 | 5.16179 | 41632.624 | 97.50 |
| ^3A1 | 3 | 0.2270586 | 6.17858 | 49833.595 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1356486 | 3.69119 | 29771.417 | 86.94 |
| ^1B1 | 2 | 0.2388432 | 6.49925 | 52420.018 | 88.72 |
| ^1B1 | 3 | 0.4155197 | 11.30687 | 91196.042 | 81.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1062273 | 2.89059 | 23314.192 | 98.27 |
| ^3B1 | 2 | 0.2253404 | 6.13182 | 49456.506 | 97.15 |
| ^3B1 | 3 | 0.3665322 | 9.97385 | 80444.520 | 32.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1356486 | 3.69119 | 29771.417 | 86.94 |
| ^1B2 | 2 | 0.2388432 | 6.49925 | 52420.018 | 88.72 |
| ^1B2 | 3 | 0.4155197 | 11.30687 | 91196.042 | 81.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1062273 | 2.89059 | 23314.192 | 98.27 |
| ^3B2 | 2 | 0.2253404 | 6.13182 | 49456.506 | 97.15 |
| ^3B2 | 3 | 0.3665322 | 9.97385 | 80444.520 | 32.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3668977 | 9.98380 | 80524.747 | 61.39 |
| ^1A2 | 2 | 0.4433950 | 12.06539 | 97313.961 | 24.86 |
| ^1A2 | 3 | 0.5420088 | 14.74881 | 118957.188 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3878211 | 10.55315 | 85116.902 | 97.29 |
| ^3A2 | 2 | 0.4018151 | 10.93394 | 88188.219 | 0.00 |
| ^3A2 | 3 | 0.5468842 | 14.88148 | 120027.208 | 0.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3427348470
2 ^1A1 -7.2099319965
3 ^1A1 -7.1952125657
1 ^3A1 -7.3587825716
2 ^3A1 -7.2345483776
3 ^3A1 -7.1971820002
1 ^1B1 -7.2885920104
2 ^1B1 -7.1853973914
3 ^1B1 -7.0087208245
1 ^3B1 -7.3180132925
2 ^3B1 -7.1989001440
3 ^3B1 -7.0577083626
1 ^1B2 -7.2885920104
2 ^1B2 -7.1853973914
3 ^1B2 -7.0087208245
1 ^3B2 -7.3180132925
2 ^3B2 -7.1989001440
3 ^3B2 -7.0577083626
1 ^1A2 -7.0573428208
2 ^1A2 -6.9808455363
3 ^1A2 -6.8822317373
1 ^3A2 -7.0364194267
2 ^3A2 -7.0224254753
3 ^3A2 -6.8773563679
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 123.798 17.020
Date and time (Linux) : Wed Oct 9 17:21:20 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 4 seconds
Total wall time used in DALTON: 17.07 seconds
Date and time (Linux) : Wed Oct 9 17:21:20 2019
Host name : nazare070.cluster
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