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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-17.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:19:31 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 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 -0.21352677 Isotope 1
1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.713171 0.000000 1.000000 0.000000
IC 0.713171 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 708636.94 MHz ( 23.637584 cm-1)
@ Nuclear repulsion energy : 1.764705882353 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 0.84589292 2.15004521 7.17177885
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: 0.03 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
-2.536302 -0.541237 -0.158663 -0.067799
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 17:19:31 2019
Host name : nazare020.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
-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 -7.78898103622 5.59D-01 -7.79D+00 2 0 0 0
Virial theorem: -V/T = 1.891799
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.81650051452 1.49D-01 -2.75D-02 2 0 0 0
Virial theorem: -V/T = 1.919579
@ MULPOP Li -0.20; H 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.82038313754 4.38D-02 -3.88D-03 2 0 0 0
Virial theorem: -V/T = 1.925263
@ MULPOP Li -0.38; H 0.38;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.82120679283 1.51D-02 -8.24D-04 2 0 0 0
Virial theorem: -V/T = 1.926428
@ MULPOP Li -0.40; H 0.40;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.82135429471 3.40D-03 -1.48D-04 2 0 0 0
Virial theorem: -V/T = 1.926743
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 6 -7.82136285223 4.28D-04 -8.56D-06 2 0 0 0
Virial theorem: -V/T = 1.926779
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 7 -7.82136295746 3.71D-05 -1.05D-07 2 0 0 0
Virial theorem: -V/T = 1.926795
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 8 -7.82136295793 5.17D-06 -4.66D-10 2 0 0 0
Virial theorem: -V/T = 1.926795
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 9 -7.82136295793 6.90D-07 -7.09D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.821362957932 6.90D-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 -2.46046339 -0.31954213 0.00755213 0.09229975 0.14616620
0.34206361 0.37672762 0.66466912 0.89481646 1.55070806
2.69318404
2 B1 0.04622549 0.18245516 0.37223461 1.76125840
3 B2 0.04622549 0.18245516 0.37223461 1.76125840
4 A2 0.37672762
E(LUMO) : 0.00755213 au (symmetry 1)
- E(HOMO) : -0.31954213 au (symmetry 1)
------------------------------------------
gap : 0.32709426 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.821362957932
@ Nuclear repulsion: 1.764705882353
@ Electronic energy: -9.586068840285
@ Final gradient norm: 0.000000690298
Date and time (Linux) : Wed Oct 9 17:19:31 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9856 -0.0172 -0.0377 0.0562 -0.0871 0.0231 -0.0000
2 Li :s -0.0182 0.6505 0.0547 0.1709 -0.5993 0.0221 -0.0000
3 Li :s -0.0012 -0.0098 0.8948 -0.7565 1.4445 -0.2894 0.0000
4 Li :pz -0.0091 0.5104 -0.1350 0.4976 0.9639 0.2014 0.0000
5 Li :pz 0.0039 -0.0719 -0.5082 -1.0677 -0.4075 -0.1678 -0.0000
6 Li :dxx 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 -0.5000
7 Li :dyy 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 0.5000
8 Li :dzz 0.0020 0.0335 0.0047 0.0415 -0.1592 -0.4718 0.0000
9 H :s 0.0507 0.8554 -0.1650 0.1812 -0.0930 -0.2043 0.0000
10 H :s -0.0232 -0.5694 -0.0947 0.0699 -0.4547 0.2659 -0.0000
11 H :pz -0.0044 -0.0320 0.0176 -0.0166 0.0536 0.0237 -0.0000
Orbital 8 9 10 11
1 Li :s 0.3175 0.2983 -2.7089 5.0405
2 Li :s 2.1269 1.5053 -7.2153 11.4026
3 Li :s 0.5886 0.1812 0.8897 -1.1967
4 Li :pz -0.6261 0.0294 -2.8434 4.0285
5 Li :pz 0.2529 -0.2837 0.4181 -0.5890
6 Li :dxx -0.6813 -0.6852 0.9909 -1.5370
7 Li :dyy -0.6813 -0.6852 0.9909 -1.5370
8 Li :dzz -0.9697 -0.5848 0.0414 -0.5736
9 H :s 0.9797 -2.3449 0.5285 -0.3438
10 H :s -0.4853 3.0076 4.5227 -7.2112
11 H :pz 0.0183 0.1633 0.8258 0.8529
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0538 1.2764 0.1264 -0.4342
2 Li :px 0.9630 -0.8504 -0.0340 0.1831
3 Li :dxz -0.0528 -0.0905 1.0004 -0.3341
4 H :px 0.0145 -0.0006 -0.0184 1.1154
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0538 1.2764 0.1264 -0.4342
2 Li :py 0.9630 -0.8504 -0.0340 0.1831
3 Li :dyz -0.0528 -0.0905 1.0004 -0.3341
4 H :py 0.0145 -0.0006 -0.0184 1.1154
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 17:19:31 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.8531410075314394
Iter. 1: Coupled cluster CC2 energy : -7.8531397332787636
Iter. 2: Coupled cluster CC2 energy : -7.8532396314437287
Iter. 3: Coupled cluster CC2 energy : -7.8532460759408114
Iter. 4: Coupled cluster CC2 energy : -7.8532424690798823
Iter. 5: Coupled cluster CC2 energy : -7.8532429791554934
Iter. 6: Coupled cluster CC2 energy : -7.8532430239582434
Iter. 7: Coupled cluster CC2 energy : -7.8532429894239915
Iter. 8: Coupled cluster CC2 energy : -7.8532429893154205
CC2 energy converged to within 0.10D-07 is -7.853242989315
Final 2-norm of the CC vector function: 5.03287469D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8213629579
Total MP2 energy: -7.8531410075
Total CC2 energy: -7.8532429893
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410388423 3.8378621269
2 0.2513020516 6.8382766788
3 0.2789604071 7.5908988176
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.712204146995915
@@ 1 2 -7.601940937716856
@@ 1 3 -7.574282582191174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7594 %
Double Excitation Contribution : 3.2406 %
||T1||/||T2|| : 5.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.910874 |
| 1 1 | 3 2 | 12 | | -0.329949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.074307 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.101702 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076240 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.057011 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.048111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9109 %
Double Excitation Contribution : 3.0891 %
||T1||/||T2|| : 5.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.966113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048839 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.114344 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.035245 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054422 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.070525 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.052439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1810 %
Double Excitation Contribution : 3.8190 %
||T1||/||T2|| : 5.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.343622 |
| 1 1 | 3 2 | 12 | | 0.908279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.042068 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.048887 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.083451 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.097711 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.076695 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.058937 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.055961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039084
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1214635598 3.3051915938
2 0.2215447551 6.0285394502
3 0.2782944172 7.5727763102
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.731779429494882
@@ 1 2 -7.631698234233773
@@ 1 3 -7.574948572106376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5149 %
Double Excitation Contribution (+/-): 0.0050 % / 0.4802 %
||T1||/||T2|| : 14.3223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.870609 |
| 1 1 | 2 2 | 11 | | -0.352005 |
| 1 1 | 3 2 | 12 | | -0.290172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.033302 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034346 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.027984 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.025811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3311 %
Double Excitation Contribution (+/-): 0.0031 % / 0.6658 %
||T1||/||T2|| : 12.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.298690 |
| 1 1 | 2 2 | 11 | | 0.899266 |
| 1 1 | 3 2 | 12 | | -0.252207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051819 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026582 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.036820 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.028812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0962 %
Double Excitation Contribution (+/-): 0.0048 % / 0.8990 %
||T1||/||T2|| : 10.4709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.363722 |
| 1 1 | 3 2 | 12 | | 0.911805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037858 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.031676 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.046838 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037557 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.031435 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.026017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019014
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844729212 5.0197635343
2 0.2876669566 7.8278160797
3 0.4574061238 12.4466537749
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.668770068146388
@@ 2 2 -7.565576032746821
@@ 2 3 -7.395836865508585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8128 %
Double Excitation Contribution : 4.1872 %
||T1||/||T2|| : 4.7836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.886761 |
| 2 1 | 2 2 | 6 | | 0.412810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085614 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.108640 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080497 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.068182 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.055386 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3775 %
Double Excitation Contribution : 3.6225 %
||T1||/||T2|| : 5.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.409508 |
| 2 1 | 2 2 | 6 | | 0.892065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.043590 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071911 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.041920 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.067146 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077383 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.081400 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.048517 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.056187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0290 %
Double Excitation Contribution : 2.9710 %
||T1||/||T2|| : 5.7148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.984417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051403 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084447 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.064190 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.077492 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.064961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034473
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1578095536 4.2942163937
2 0.2712623958 7.3814252744
3 0.4142578931 11.2725306915
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.695433435763325
@@ 2 2 -7.581980593495704
@@ 2 3 -7.438985096203147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5067 %
Double Excitation Contribution (+/-): 0.0033 % / 0.4901 %
||T1||/||T2|| : 14.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.793828 |
| 2 1 | 2 2 | 6 | | 0.573583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023929 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036993 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025908 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027188 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1410 %
Double Excitation Contribution (+/-): 0.0033 % / 0.8556 %
||T1||/||T2|| : 10.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.591930 |
| 2 1 | 2 2 | 6 | | 0.784082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029478 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042390 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027887 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028585 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021783 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026049 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036205 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024355 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.023238 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.018988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4306 %
Double Excitation Contribution (+/-): 0.0039 % / 0.5654 %
||T1||/||T2|| : 13.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.232331 |
| 2 1 | 3 2 | 7 | | 0.966982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017026 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.016811 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.030904 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037070 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030269 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024646 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.022882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015091
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844729212 5.0197635343
2 0.2876669566 7.8278160797
3 0.4574061238 12.4466537749
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.668770068146388
@@ 3 2 -7.565576032746823
@@ 3 3 -7.395836865508586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8128 %
Double Excitation Contribution : 4.1872 %
||T1||/||T2|| : 4.7836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.886761 |
| 3 1 | 2 2 | 6 | | 0.412810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085614 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.108640 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080497 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.068182 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.055386 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3775 %
Double Excitation Contribution : 3.6225 %
||T1||/||T2|| : 5.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.409508 |
| 3 1 | 2 2 | 6 | | 0.892065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.043590 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071911 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.041920 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.067146 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077383 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.081400 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.048517 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.056187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0290 %
Double Excitation Contribution : 2.9710 %
||T1||/||T2|| : 5.7148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.984417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051403 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084447 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.064190 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.077492 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.064961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034473
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1578095536 4.2942163937
2 0.2712623958 7.3814252744
3 0.4142578931 11.2725306915
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.695433435763326
@@ 3 2 -7.581980593495702
@@ 3 3 -7.438985096203147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5067 %
Double Excitation Contribution (+/-): 0.0033 % / 0.4901 %
||T1||/||T2|| : 14.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.793828 |
| 3 1 | 2 2 | 6 | | 0.573583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023929 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036993 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025908 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027188 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1410 %
Double Excitation Contribution (+/-): 0.0033 % / 0.8556 %
||T1||/||T2|| : 10.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.591930 |
| 3 1 | 2 2 | 6 | | 0.784082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029478 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042390 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027887 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028585 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021783 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026049 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036205 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024355 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.023238 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.018988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4306 %
Double Excitation Contribution (+/-): 0.0039 % / 0.5654 %
||T1||/||T2|| : 13.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.232331 |
| 3 1 | 3 2 | 7 | | 0.966982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017026 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.016811 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.030904 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037070 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030269 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024646 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.022882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015091
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4404942854 11.9864592428
2 0.7321162601 19.9218968405
3 0.8677649139 23.6130844762
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.412748703898775
@@ 4 2 -7.121126729195453
@@ 4 3 -6.985478075409483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6052 %
Double Excitation Contribution : 4.3948 %
||T1||/||T2|| : 4.6642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045778 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.044880 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.044880 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.059821 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076291 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.092077 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.091547 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.064307 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.057248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.195556
Printed all double excitations greater than 0.041927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1814 %
Double Excitation Contribution : 99.8186 %
||T1||/||T2|| : 0.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.042595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008519
Printed all double excitations greater than 0.199818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6131 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 2 2 | 6 5 | 38 | -0.707099 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 |
+=============================================================================+
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: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4371947077 11.8966731662
2 0.7315352428 19.9060865560
3 0.8677672796 23.6131488504
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.416048281599106
@@ 4 2 -7.121707746477615
@@ 4 3 -6.985475709702198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4339 %
Double Excitation Contribution (+/-): 0.0034 % / 0.5626 %
||T1||/||T2|| : 13.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997163 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029278 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.040889 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033615 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.029325 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9061 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 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0023 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9977 %
||T1||/||T2|| : 0.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.004754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000951
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.8532429893154205
Iter. 1: Coupled cluster CCSD energy : -7.8605898676635277
Iter. 2: Coupled cluster CCSD energy : -7.8636471964895005
Iter. 3: Coupled cluster CCSD energy : -7.8637448826582386
Iter. 4: Coupled cluster CCSD energy : -7.8637905711778222
Iter. 5: Coupled cluster CCSD energy : -7.8637911985986184
Iter. 6: Coupled cluster CCSD energy : -7.8637911041267339
Iter. 7: Coupled cluster CCSD energy : -7.8637931575035083
Iter. 8: Coupled cluster CCSD energy : -7.8637934017406010
Iter. 9: Coupled cluster CCSD energy : -7.8637933082650644
Iter. 10: Coupled cluster CCSD energy : -7.8637932465637004
Iter. 11: Coupled cluster CCSD energy : -7.8637932386631855
CCSD energy converged to within 0.10D-07 is -7.863793238663
Final 2-norm of the CC vector function: 4.46815088D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8532429893
Total CCSD energy: -7.8637932387
+--------------------------------------------+
! 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: 264
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 0.1330660300 3.6209108677
2 0.2417101573 6.5772679568
3 0.2731028078 7.4315054332
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.730727208659017
@@ 1 2 -7.622083081397983
@@ 1 3 -7.590690430813527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7908 %
Double Excitation Contribution : 8.2092 %
||T1||/||T2|| : 3.3439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.885181 |
| 1 1 | 3 2 | 12 | | -0.321660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101809 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159112 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117533 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095399 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191615
Printed all double excitations greater than 0.057303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2600 %
Double Excitation Contribution : 7.7400 %
||T1||/||T2|| : 3.4525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.935706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087529 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161010 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094480 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124293 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0700 %
Double Excitation Contribution : 7.9300 %
||T1||/||T2|| : 3.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.343301 |
| 1 1 | 3 2 | 12 | | 0.881449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098556 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061590 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.141559 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112905 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.099883 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.191906
Printed all double excitations greater than 0.056320
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1198597618 3.2615500284
2 0.2177095858 5.9241791844
3 0.2720841110 7.4037852831
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.743933476911038
@@ 1 2 -7.646083652900261
@@ 1 3 -7.591709127616949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8112 %
Double Excitation Contribution (+/-): 0.0057 % / 1.1831 %
||T1||/||T2|| : 9.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.877985 |
| 1 1 | 2 2 | 11 | | -0.323023 |
| 1 1 | 3 2 | 12 | | -0.297269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051613 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048223 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.047970 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3587 %
Double Excitation Contribution (+/-): 0.0026 % / 1.6387 %
||T1||/||T2|| : 7.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.250183 |
| 1 1 | 2 2 | 11 | | 0.911564 |
| 1 1 | 3 2 | 12 | | -0.246110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074687 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044145 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053500 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8745 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1207 %
||T1||/||T2|| : 6.7858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.363508 |
| 1 1 | 3 2 | 12 | | 0.903616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043142 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053801 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029631 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070824 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055807 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.051952 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029158
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1755773020 4.7777014225
2 0.2806069416 7.6357033009
3 0.4467930913 12.1578584708
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.688215936691931
@@ 2 2 -7.583186297023888
@@ 2 3 -7.417000147322726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6929 %
Double Excitation Contribution : 9.3071 %
||T1||/||T2|| : 3.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.857330 |
| 2 1 | 2 2 | 6 | | 0.412351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110744 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150432 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110643 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.108843 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109014 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.063434 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071492 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190466
Printed all double excitations greater than 0.061015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6673 %
Double Excitation Contribution : 8.3327 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.415553 |
| 2 1 | 2 2 | 6 | | 0.862372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080159 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066245 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107884 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129810 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119465 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087041 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3366 %
Double Excitation Contribution : 8.6634 %
||T1||/||T2|| : 3.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.954169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.099267 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162784 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.109312 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132115 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058867
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1541987692 4.1959619537
2 0.2659101451 7.2357831231
3 0.4082690494 11.1095659642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.709594469453716
@@ 2 2 -7.597883093583012
@@ 2 3 -7.455524189264601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0033 % / 1.5469 %
||T1||/||T2|| : 7.9690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.800624 |
| 2 1 | 2 2 | 6 | | 0.558431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042001 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061153 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043071 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046519 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045492 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9909 %
Double Excitation Contribution (+/-): 0.0029 % / 2.0062 %
||T1||/||T2|| : 6.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.568216 |
| 2 1 | 2 2 | 6 | | 0.795554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036814 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052782 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037710 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043269 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041640 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042650 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060286 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040847 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040346 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.038907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1705 %
Double Excitation Contribution (+/-): 0.0039 % / 1.8256 %
||T1||/||T2|| : 7.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.209887 |
| 2 1 | 3 2 | 7 | | 0.965840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058999 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069762 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050182 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045175 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027052
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1755773020 4.7777014225
2 0.2806069416 7.6357033009
3 0.4467930913 12.1578584708
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.688215936691932
@@ 3 2 -7.583186297023889
@@ 3 3 -7.417000147322726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6929 %
Double Excitation Contribution : 9.3071 %
||T1||/||T2|| : 3.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.857330 |
| 3 1 | 2 2 | 6 | | 0.412351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110744 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150432 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110643 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.108843 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109014 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.063434 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071492 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190466
Printed all double excitations greater than 0.061015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6673 %
Double Excitation Contribution : 8.3327 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.415553 |
| 3 1 | 2 2 | 6 | | 0.862372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080159 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066245 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107884 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129810 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119465 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087041 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3366 %
Double Excitation Contribution : 8.6634 %
||T1||/||T2|| : 3.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.954169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.099267 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162784 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.109312 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132115 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191140
Printed all double excitations greater than 0.058867
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1541987692 4.1959619537
2 0.2659101451 7.2357831231
3 0.4082690494 11.1095659642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.709594469453717
@@ 3 2 -7.597883093583012
@@ 3 3 -7.455524189264601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.0033 % / 1.5469 %
||T1||/||T2|| : 7.9690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.800624 |
| 3 1 | 2 2 | 6 | | 0.558431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042001 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061153 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043071 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046519 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045492 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9909 %
Double Excitation Contribution (+/-): 0.0029 % / 2.0062 %
||T1||/||T2|| : 6.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.568216 |
| 3 1 | 2 2 | 6 | | 0.795554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036814 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052782 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037710 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043269 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041640 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042650 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060286 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040847 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040346 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.038907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1705 %
Double Excitation Contribution (+/-): 0.0039 % / 1.8256 %
||T1||/||T2|| : 7.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.209887 |
| 3 1 | 3 2 | 7 | | 0.965840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058999 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069762 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050182 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045175 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027052
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4268774254 11.6159256335
2 0.5863825915 15.9562819922
3 0.6949693373 18.9110776503
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.436915813248900
@@ 4 2 -7.277410647132430
@@ 4 3 -7.168823901405581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1782 %
Double Excitation Contribution : 11.8218 %
||T1||/||T2|| : 2.7311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.939030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.084422 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.084422 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.113521 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.072458 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.072458 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104117 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145707 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111311 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105029 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.187806
Printed all double excitations greater than 0.068766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1667 %
Double Excitation Contribution : 97.8333 %
||T1||/||T2|| : 0.1488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.147189 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.444207 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463245 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463245 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.383339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8917
Printed all single excitations greater than 0.029439
Printed all double excitations greater than 0.197821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9111 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 2 2 | 6 5 | 38 | -0.649285 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262843 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.649285 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.262843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
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: 202
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 0.4288199105 11.6687833416
2 0.5649179867 15.3722003844
3 0.6999192999 19.0457729848
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.434973328161111
@@ 4 2 -7.298875251920053
@@ 4 3 -7.163873938791208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0077 %
Double Excitation Contribution (+/-): 0.0032 % / 1.9891 %
||T1||/||T2|| : 7.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056808 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078024 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058603 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054553 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0086 % / 99.9914 %
||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 2 2 | 5 5 | (-) 37 | -0.429116 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.466081 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.212936 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.466081 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.435484 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203993 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.212936 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2492 %
Double Excitation Contribution (+/-): 0.0036 % / 99.7472 %
||T1||/||T2|| : 0.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.049923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.647465 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.259617 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.647468 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.259603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.009985
Printed all double excitations greater than 0.199751
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.8637932386631855
Iter. 1: Coupled cluster CC3 energy : -7.8638431364732462
Iter. 2: Coupled cluster CC3 energy : -7.8638527844377508
Iter. 3: Coupled cluster CC3 energy : -7.8638560168172500
Iter. 4: Coupled cluster CC3 energy : -7.8638564761861627
Iter. 5: Coupled cluster CC3 energy : -7.8638563942251327
Iter. 6: Coupled cluster CC3 energy : -7.8638562744443492
Iter. 7: Coupled cluster CC3 energy : -7.8638562451941523
Iter. 8: Coupled cluster CC3 energy : -7.8638562478431826
CC3 energy converged to within 0.10D-07 is -7.863856247843
Final 2-norm of the CC vector function: 2.07239517D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8637932387
Total CC3 energy: -7.8638562478
+--------------------------------------------+
! 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: 264
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= 0.273103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1328994014 3.6163766722
2 0.2416755529 6.5763263245
3 0.2730759516 7.4307746368
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.730956846464797
@@ 1 2 -7.622180694929952
@@ 1 3 -7.590780296266956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6694 %
Double Excitation Contribution : 8.3306 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.884369 |
| 1 1 | 3 2 | 12 | | -0.321553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160588 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1813 %
Double Excitation Contribution : 7.8187 %
||T1||/||T2|| : 3.4336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.935136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9704 %
Double Excitation Contribution : 8.0296 %
||T1||/||T2|| : 3.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.343628 |
| 1 1 | 3 2 | 12 | | 0.880999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099553 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061926 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142702 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113791 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.100154 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191802
Printed all double excitations greater than 0.056673
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= 0.273076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132899 3.616377
2 0.241676 6.576326
3 0.273076 7.430775
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 -7.590780295991096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6694 %
Double Excitation Contribution : 8.3306 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.884369 |
| 1 1 | 3 2 | 12 | | -0.321553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160588 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1813 %
Double Excitation Contribution : 7.8187 %
||T1||/||T2|| : 3.4336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.935136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9704 %
Double Excitation Contribution : 8.0296 %
||T1||/||T2|| : 3.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.343628 |
| 1 1 | 3 2 | 12 | | 0.880999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099553 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061926 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142702 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113791 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.100154 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191802
Printed all double excitations greater than 0.056673
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= 0.241676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132900 3.616399
2 0.241675 6.576322
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 -7.622180847116370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6694 %
Double Excitation Contribution : 8.3306 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.884369 |
| 1 1 | 3 2 | 12 | | -0.321554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160587 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1813 %
Double Excitation Contribution : 7.8187 %
||T1||/||T2|| : 3.4336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.935137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095062 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055924
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132903 3.616474
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.730953269496349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6694 %
Double Excitation Contribution : 8.3306 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.884369 |
| 1 1 | 3 2 | 12 | | -0.321554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160587 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057725
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.272084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1199208679 3.2632128112
2 0.2177639381 5.9256581859
3 0.2720624878 7.4031968842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.743935379943354
@@ 1 2 -7.646092309774716
@@ 1 3 -7.591793760057890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
||T1||/||T2|| : 9.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.877925 |
| 1 1 | 2 2 | 11 | | -0.322601 |
| 1 1 | 3 2 | 12 | | -0.297665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3390 %
Double Excitation Contribution (+/-): 0.0027 % / 1.6583 %
||T1||/||T2|| : 7.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.249640 |
| 1 1 | 2 2 | 11 | | 0.911638 |
| 1 1 | 3 2 | 12 | | -0.245857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025880 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044406 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8446 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1503 %
||T1||/||T2|| : 6.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.363656 |
| 1 1 | 3 2 | 12 | | 0.903366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043471 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054441 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029765 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071453 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056270 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.052120 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029362
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= 0.272062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119921 3.263213
2 0.217764 5.925658
3 0.272062 7.403197
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 -7.591793760811599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
||T1||/||T2|| : 9.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.877925 |
| 1 1 | 2 2 | 11 | | -0.322601 |
| 1 1 | 3 2 | 12 | | -0.297665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3390 %
Double Excitation Contribution (+/-): 0.0027 % / 1.6583 %
||T1||/||T2|| : 7.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.249640 |
| 1 1 | 2 2 | 11 | | 0.911638 |
| 1 1 | 3 2 | 12 | | -0.245857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025880 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044406 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8446 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1503 %
||T1||/||T2|| : 6.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.363656 |
| 1 1 | 3 2 | 12 | | 0.903366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043471 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054441 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029765 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071453 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056270 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.052120 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029362
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= 0.217764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119919 3.263160
2 0.217762 5.925614
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.646093932195751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
||T1||/||T2|| : 9.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.877925 |
| 1 1 | 2 2 | 11 | | -0.322599 |
| 1 1 | 3 2 | 12 | | -0.297665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3390 %
Double Excitation Contribution (+/-): 0.0027 % / 1.6583 %
||T1||/||T2|| : 7.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.249634 |
| 1 1 | 2 2 | 11 | | 0.911640 |
| 1 1 | 3 2 | 12 | | -0.245855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025879 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044407 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025776
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119916 3.263067
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.743940735790581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
||T1||/||T2|| : 9.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.877925 |
| 1 1 | 2 2 | 11 | | -0.322599 |
| 1 1 | 3 2 | 12 | | -0.297665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021951
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.446793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1754857758 4.7752108680
2 0.2805266556 7.6335186058
3 0.4467637918 12.1570611898
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.688370472067098
@@ 2 2 -7.583329592274916
@@ 2 3 -7.417092456043201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5824 %
Double Excitation Contribution : 9.4176 %
||T1||/||T2|| : 3.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.856436 |
| 2 1 | 2 2 | 6 | | 0.412861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5690 %
Double Excitation Contribution : 8.4310 %
||T1||/||T2|| : 3.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.416225 |
| 2 1 | 2 2 | 6 | | 0.861476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191383
Printed all double excitations greater than 0.058072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.953642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
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= 0.446764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175486 4.775211
2 0.280527 7.633519
3 0.446764 12.157061
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 -7.417092455695429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5824 %
Double Excitation Contribution : 9.4176 %
||T1||/||T2|| : 3.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.856436 |
| 2 1 | 2 2 | 6 | | 0.412861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5690 %
Double Excitation Contribution : 8.4310 %
||T1||/||T2|| : 3.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.416225 |
| 2 1 | 2 2 | 6 | | 0.861476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191383
Printed all double excitations greater than 0.058072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.953642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
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= 0.280527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175490 4.775317
2 0.280530 7.633613
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.583326114815432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5859 %
Double Excitation Contribution : 9.4141 %
||T1||/||T2|| : 3.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.856463 |
| 2 1 | 2 2 | 6 | | 0.412847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190353
Printed all double excitations greater than 0.061365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5690 %
Double Excitation Contribution : 8.4310 %
||T1||/||T2|| : 3.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.416203 |
| 2 1 | 2 2 | 6 | | 0.861487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080865 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066592 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108997 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130730 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120098 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087158 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191383
Printed all double excitations greater than 0.058072
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175492 4.775384
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.688364121341728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5859 %
Double Excitation Contribution : 9.4141 %
||T1||/||T2|| : 3.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.856463 |
| 2 1 | 2 2 | 6 | | 0.412847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190353
Printed all double excitations greater than 0.061365
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.408269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1541884807 4.1956819883
2 0.2658917942 7.2352837695
3 0.4082423506 11.1088394539
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.709667767172836
@@ 2 2 -7.597964453671946
@@ 2 3 -7.455613897210172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.800274 |
| 2 1 | 2 2 | 6 | | 0.558744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9653 %
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
||T1||/||T2|| : 6.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.568354 |
| 2 1 | 2 2 | 6 | | 0.795319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1420 %
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
||T1||/||T2|| : 7.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.209592 |
| 2 1 | 3 2 | 7 | | 0.965765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027262
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= 0.408242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154188 4.195682
2 0.265892 7.235284
3 0.408242 11.108839
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 -7.455613897953012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.800274 |
| 2 1 | 2 2 | 6 | | 0.558744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9653 %
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
||T1||/||T2|| : 6.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.568354 |
| 2 1 | 2 2 | 6 | | 0.795319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1420 %
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
||T1||/||T2|| : 7.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.209592 |
| 2 1 | 3 2 | 7 | | 0.965765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027262
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= 0.265892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154185 4.195591
2 0.265888 7.235176
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.597968418157576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.800284 |
| 2 1 | 2 2 | 6 | | 0.558730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9654 %
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
||T1||/||T2|| : 6.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.568339 |
| 2 1 | 2 2 | 6 | | 0.795329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037232 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053225 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043417 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041755 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060727 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028528
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154183 4.195525
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.709673526836752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.800284 |
| 2 1 | 2 2 | 6 | | 0.558730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.446793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1754857758 4.7752108680
2 0.2805266556 7.6335186058
3 0.4467637918 12.1570611898
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.688370472067097
@@ 3 2 -7.583329592274917
@@ 3 3 -7.417092456043201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5824 %
Double Excitation Contribution : 9.4176 %
||T1||/||T2|| : 3.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.856436 |
| 3 1 | 2 2 | 6 | | 0.412861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5690 %
Double Excitation Contribution : 8.4310 %
||T1||/||T2|| : 3.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.416225 |
| 3 1 | 2 2 | 6 | | 0.861476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191383
Printed all double excitations greater than 0.058072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.953642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
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= 0.446764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175486 4.775211
2 0.280527 7.633519
3 0.446764 12.157061
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 -7.417092455695428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5824 %
Double Excitation Contribution : 9.4176 %
||T1||/||T2|| : 3.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.856436 |
| 3 1 | 2 2 | 6 | | 0.412861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5690 %
Double Excitation Contribution : 8.4310 %
||T1||/||T2|| : 3.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.416225 |
| 3 1 | 2 2 | 6 | | 0.861476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191383
Printed all double excitations greater than 0.058072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.953642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
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= 0.280527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175490 4.775317
2 0.280530 7.633613
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.583326114815433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5859 %
Double Excitation Contribution : 9.4141 %
||T1||/||T2|| : 3.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.856463 |
| 3 1 | 2 2 | 6 | | 0.412847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190353
Printed all double excitations greater than 0.061365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5690 %
Double Excitation Contribution : 8.4310 %
||T1||/||T2|| : 3.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.416203 |
| 3 1 | 2 2 | 6 | | 0.861487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080865 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066592 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108997 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130730 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120098 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087158 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191383
Printed all double excitations greater than 0.058072
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175492 4.775384
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.688364121341728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5859 %
Double Excitation Contribution : 9.4141 %
||T1||/||T2|| : 3.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.856463 |
| 3 1 | 2 2 | 6 | | 0.412847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190353
Printed all double excitations greater than 0.061365
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.408269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1541884807 4.1956819883
2 0.2658917942 7.2352837695
3 0.4082423506 11.1088394539
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.709667767172836
@@ 3 2 -7.597964453671947
@@ 3 3 -7.455613897210172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.800274 |
| 3 1 | 2 2 | 6 | | 0.558744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9653 %
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
||T1||/||T2|| : 6.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.568354 |
| 3 1 | 2 2 | 6 | | 0.795319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1420 %
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
||T1||/||T2|| : 7.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.209592 |
| 3 1 | 3 2 | 7 | | 0.965765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027262
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= 0.408242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154188 4.195682
2 0.265892 7.235284
3 0.408242 11.108839
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 -7.455613897953012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.800274 |
| 3 1 | 2 2 | 6 | | 0.558744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9653 %
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
||T1||/||T2|| : 6.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.568354 |
| 3 1 | 2 2 | 6 | | 0.795319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1420 %
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
||T1||/||T2|| : 7.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.209592 |
| 3 1 | 3 2 | 7 | | 0.965765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027262
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= 0.265892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154185 4.195591
2 0.265888 7.235176
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.597968418157576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.800284 |
| 3 1 | 2 2 | 6 | | 0.558730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9654 %
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
||T1||/||T2|| : 6.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.568339 |
| 3 1 | 2 2 | 6 | | 0.795329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037232 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053225 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043417 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041755 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060727 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028528
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154183 4.195525
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.709673526836752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.800284 |
| 3 1 | 2 2 | 6 | | 0.558730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.694969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4266670226 11.6102002820
2 0.5811609654 15.8141943186
3 0.6895718946 18.7642057638
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.437189225230511
@@ 4 2 -7.282695282394756
@@ 4 3 -7.174284353263692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9375 %
Double Excitation Contribution : 12.0625 %
||T1||/||T2|| : 2.7000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.937747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086798 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086798 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115748 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073524 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073524 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104538 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146296 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111439 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105011 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.187550
Printed all double excitations greater than 0.069462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2836 %
Double Excitation Contribution : 97.7164 %
||T1||/||T2|| : 0.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.151109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446299 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463721 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463721 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8932
Printed all single excitations greater than 0.030223
Printed all double excitations greater than 0.197703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7642 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 2 2 | 6 5 | 38 | -0.650509 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.259976 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.650509 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.259976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
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= 0.689572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426667 11.610209
2 0.581168 15.814385
3 0.689579 18.764405
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.174277023200791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9377 %
Double Excitation Contribution : 12.0623 %
||T1||/||T2|| : 2.7001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.937748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086795 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086795 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115745 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073523 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073523 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104539 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146296 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111440 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105011 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.187550
Printed all double excitations greater than 0.069462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2834 %
Double Excitation Contribution : 97.7166 %
||T1||/||T2|| : 0.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.151102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446299 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463721 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463721 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8932
Printed all single excitations greater than 0.030222
Printed all double excitations greater than 0.197703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7644 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 2 2 | 6 5 | 38 | -0.650509 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.259976 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.650509 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.259976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
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= 0.581168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426673 11.610371
2 0.581305 15.818106
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= 0.581305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426673 11.610370
2 0.581305 15.818102
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.282551685749628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9412 %
Double Excitation Contribution : 12.0588 %
||T1||/||T2|| : 2.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.937767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086735 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086735 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115694 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073505 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073505 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104560 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146312 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111457 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105016 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.187554
Printed all double excitations greater than 0.069452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2799 %
Double Excitation Contribution : 97.7201 %
||T1||/||T2|| : 0.1527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.150987 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446296 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463728 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463728 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8932
Printed all single excitations greater than 0.030199
Printed all double excitations greater than 0.197707
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426681 11.610580
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.437175281756616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9478 %
Double Excitation Contribution : 12.0522 %
||T1||/||T2|| : 2.7013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.937802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086699 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086699 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115665 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073492 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073492 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104504 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146264 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111407 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105014 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.187561
Printed all double excitations greater than 0.069433
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.699919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4288040068 11.6683505794
2 0.5596978909 15.2301543507
3 0.6945276004 18.8990573800
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.435052241057994
@@ 4 2 -7.304158356945552
@@ 4 3 -7.169328647403407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9791 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
||T1||/||T2|| : 6.9629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0084 % / 99.9916 %
||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 2 2 | 5 5 | (-) 37 | -0.431585 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467214 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211015 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467215 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434981 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201590 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211015 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 18.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2520 %
Double Excitation Contribution (+/-): 0.0036 % / 99.7444 %
||T1||/||T2|| : 0.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.050195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.648682 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.256716 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.648680 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.256713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.010039
Printed all double excitations greater than 0.199748
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= 0.694528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428804 11.668346
2 0.559705 15.230344
3 0.694535 18.899256
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.169321331194180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9791 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
||T1||/||T2|| : 6.9629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0084 % / 99.9916 %
||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 2 2 | 5 5 | (-) 37 | -0.431585 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467214 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211015 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467215 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434981 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201590 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211015 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 18.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2519 %
Double Excitation Contribution (+/-): 0.0036 % / 99.7444 %
||T1||/||T2|| : 0.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.050194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.648682 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.256716 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.648680 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.256714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.010039
Printed all double excitations greater than 0.199748
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= 0.559705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428800 11.668235
2 0.559873 15.234921
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= 0.559873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428800 11.668235
2 0.559873 15.234916
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.303983381241587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9791 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
||T1||/||T2|| : 6.9629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0085 % / 99.9915 %
||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 2 2 | 5 5 | (-) 37 | -0.431561 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467204 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211048 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467204 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434965 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201622 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211048 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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= 0.428800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428796 11.668133
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.435060227782095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9791 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
||T1||/||T2|| : 6.9629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028432
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8213629579
Total MP2 energy: -7.8531410075
Total CC2 energy: -7.8532429893
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1410388 | 3.83786 | 30954.448 | 96.76 |
| ^1A1 | 2 | 0.2513021 | 6.83828 | 55154.425 | 96.91 |
| ^1A1 | 3 | 0.2789604 | 7.59090 | 61224.732 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1214636 | 3.30519 | 26658.170 | 99.51 |
| ^3A1 | 2 | 0.2215448 | 6.02854 | 48623.453 | 99.33 |
| ^3A1 | 3 | 0.2782944 | 7.57278 | 61078.564 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1844729 | 5.01976 | 40487.126 | 95.81 |
| ^1B1 | 2 | 0.2876670 | 7.82782 | 63135.599 | 96.38 |
| ^1B1 | 3 | 0.4574061 | 12.44665 | 100389.039 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1578096 | 4.29422 | 34635.193 | 99.51 |
| ^3B1 | 2 | 0.2712624 | 7.38143 | 59535.214 | 99.14 |
| ^3B1 | 3 | 0.4142579 | 11.27253 | 90919.098 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1844729 | 5.01976 | 40487.126 | 95.81 |
| ^1B2 | 2 | 0.2876670 | 7.82782 | 63135.599 | 96.38 |
| ^1B2 | 3 | 0.4574061 | 12.44665 | 100389.039 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1578096 | 4.29422 | 34635.193 | 99.51 |
| ^3B2 | 2 | 0.2712624 | 7.38143 | 59535.214 | 99.14 |
| ^3B2 | 3 | 0.4142579 | 11.27253 | 90919.098 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4404943 | 11.98646 | 96677.320 | 95.61 |
| ^1A2 | 2 | 0.7321163 | 19.92190 | 160680.945 | 0.18 |
| ^1A2 | 3 | 0.8677649 | 23.61308 | 190452.383 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4371947 | 11.89667 | 95953.146 | 99.43 |
| ^3A2 | 2 | 0.7315352 | 19.90609 | 160553.426 | 0.00 |
| ^3A2 | 3 | 0.8677673 | 23.61315 | 190452.902 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7122041470
2 ^1A1 -7.6019409377
3 ^1A1 -7.5742825822
1 ^3A1 -7.7317794295
2 ^3A1 -7.6316982342
3 ^3A1 -7.5749485721
1 ^1B1 -7.6687700681
2 ^1B1 -7.5655760327
3 ^1B1 -7.3958368655
1 ^3B1 -7.6954334358
2 ^3B1 -7.5819805935
3 ^3B1 -7.4389850962
1 ^1B2 -7.6687700681
2 ^1B2 -7.5655760327
3 ^1B2 -7.3958368655
1 ^3B2 -7.6954334358
2 ^3B2 -7.5819805935
3 ^3B2 -7.4389850962
1 ^1A2 -7.4127487039
2 ^1A2 -7.1211267292
3 ^1A2 -6.9854780754
1 ^3A2 -7.4160482816
2 ^3A2 -7.1217077465
3 ^3A2 -6.9854757097
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8532429893
Total CCSD energy: -7.8637932387
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1330660 | 3.62091 | 29204.618 | 91.79 |
| ^1A1 | 2 | 0.2417102 | 6.57727 | 53049.247 | 92.26 |
| ^1A1 | 3 | 0.2731028 | 7.43151 | 59939.138 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1198598 | 3.26155 | 26306.177 | 98.81 |
| ^3A1 | 2 | 0.2177096 | 5.92418 | 47781.731 | 98.36 |
| ^3A1 | 3 | 0.2720841 | 7.40379 | 59715.559 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1755773 | 4.77770 | 38534.763 | 90.69 |
| ^1B1 | 2 | 0.2806069 | 7.63570 | 61586.105 | 91.67 |
| ^1B1 | 3 | 0.4467931 | 12.15786 | 98059.748 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1541988 | 4.19596 | 33842.718 | 98.45 |
| ^3B1 | 2 | 0.2659101 | 7.23578 | 58360.531 | 97.99 |
| ^3B1 | 3 | 0.4082690 | 11.10957 | 89604.698 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1755773 | 4.77770 | 38534.763 | 90.69 |
| ^1B2 | 2 | 0.2806069 | 7.63570 | 61586.105 | 91.67 |
| ^1B2 | 3 | 0.4467931 | 12.15786 | 98059.748 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1541988 | 4.19596 | 33842.718 | 98.45 |
| ^3B2 | 2 | 0.2659101 | 7.23578 | 58360.531 | 97.99 |
| ^3B2 | 3 | 0.4082690 | 11.10957 | 89604.698 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4268774 | 11.61593 | 93688.765 | 88.18 |
| ^1A2 | 2 | 0.5863826 | 15.95628 | 128696.102 | 2.17 |
| ^1A2 | 3 | 0.6949693 | 18.91108 | 152528.138 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4288199 | 11.66878 | 94115.091 | 98.01 |
| ^3A2 | 2 | 0.5649180 | 15.37220 | 123985.166 | 0.00 |
| ^3A2 | 3 | 0.6999193 | 19.04577 | 153614.529 | 0.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7307272087
2 ^1A1 -7.6220830814
3 ^1A1 -7.5906904308
1 ^3A1 -7.7439334769
2 ^3A1 -7.6460836529
3 ^3A1 -7.5917091276
1 ^1B1 -7.6882159367
2 ^1B1 -7.5831862970
3 ^1B1 -7.4170001473
1 ^3B1 -7.7095944695
2 ^3B1 -7.5978830936
3 ^3B1 -7.4555241893
1 ^1B2 -7.6882159367
2 ^1B2 -7.5831862970
3 ^1B2 -7.4170001473
1 ^3B2 -7.7095944695
2 ^3B2 -7.5978830936
3 ^3B2 -7.4555241893
1 ^1A2 -7.4369158132
2 ^1A2 -7.2774106471
3 ^1A2 -7.1688239014
1 ^3A2 -7.4349733282
2 ^3A2 -7.2988752519
3 ^3A2 -7.1638739388
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8637932387
Total CC3 energy: -7.8638562478
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1329030 | 3.61647 | 29168.832 | 91.67 |
| ^1A1 | 2 | 0.2416754 | 6.57632 | 53041.619 | 92.18 |
| ^1A1 | 3 | 0.2730760 | 7.43077 | 59933.243 | 91.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1199155 | 3.26307 | 26318.413 | 98.80 |
| ^3A1 | 2 | 0.2177623 | 5.92561 | 47793.304 | 98.34 |
| ^3A1 | 3 | 0.2720625 | 7.40320 | 59710.813 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1754921 | 4.77538 | 38516.069 | 90.59 |
| ^1B1 | 2 | 0.2805301 | 7.63361 | 61569.247 | 91.57 |
| ^1B1 | 3 | 0.4467638 | 12.15706 | 98053.318 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1541827 | 4.19553 | 33839.196 | 98.43 |
| ^3B1 | 2 | 0.2658878 | 7.23518 | 58355.633 | 97.97 |
| ^3B1 | 3 | 0.4082423 | 11.10884 | 89598.838 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1754921 | 4.77538 | 38516.069 | 90.59 |
| ^1B2 | 2 | 0.2805301 | 7.63361 | 61569.247 | 91.57 |
| ^1B2 | 3 | 0.4467638 | 12.15706 | 98053.318 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1541827 | 4.19553 | 33839.196 | 98.43 |
| ^3B2 | 2 | 0.2658878 | 7.23518 | 58355.633 | 97.97 |
| ^3B2 | 3 | 0.4082423 | 11.10884 | 89598.838 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4266810 | 11.61058 | 93645.647 | 87.95 |
| ^1A2 | 2 | 0.5813046 | 15.81810 | 127581.603 | 2.28 |
| ^1A2 | 3 | 0.6895792 | 18.76441 | 151345.145 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4287960 | 11.66813 | 94109.848 | 97.98 |
| ^3A2 | 2 | 0.5598729 | 15.23492 | 122877.890 | 0.00 |
| ^3A2 | 3 | 0.6945349 | 18.89926 | 152432.793 | 0.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7309532695
2 ^1A1 -7.6221808471
3 ^1A1 -7.5907802960
1 ^3A1 -7.7439407358
2 ^3A1 -7.6460939322
3 ^3A1 -7.5917937608
1 ^1B1 -7.6883641213
2 ^1B1 -7.5833261148
3 ^1B1 -7.4170924557
1 ^3B1 -7.7096735268
2 ^3B1 -7.5979684182
3 ^3B1 -7.4556138980
1 ^1B2 -7.6883641213
2 ^1B2 -7.5833261148
3 ^1B2 -7.4170924557
1 ^3B2 -7.7096735268
2 ^3B2 -7.5979684182
3 ^3B2 -7.4556138980
1 ^1A2 -7.4371752818
2 ^1A2 -7.2825516857
3 ^1A2 -7.1742770232
1 ^3A2 -7.4350602278
2 ^3A2 -7.3039833812
3 ^3A2 -7.1693213312
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 211.321 35.594
Date and time (Linux) : Wed Oct 9 17:20:07 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 31 seconds
Total wall time used in DALTON: 35.65 seconds
Date and time (Linux) : Wed Oct 9 17:20:07 2019
Host name : nazare020.cluster
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