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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-16.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 17:19:18 2019
Host name : nazare064.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 1.600
*******************************************************************
*********** 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 -0.20096637 Isotope 1
1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.631736 0.000000 1.000000 0.000000
IC 0.631736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 799984.68 MHz ( 26.684616 cm-1)
@ Nuclear repulsion energy : 1.875000000000 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 0.79613451 2.02357196 6.74990951
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: 0.01 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
-2.546277 -0.531719 -0.157485 -0.068519
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 17:19:18 2019
Host name : nazare064.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 -7.74237452517 6.15D-01 -7.74D+00 2 0 0 0
Virial theorem: -V/T = 1.878039
@ MULPOP Li 0.55; H -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.77352290468 1.60D-01 -3.11D-02 2 0 0 0
Virial theorem: -V/T = 1.908746
@ MULPOP Li -0.28; H 0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.77801882456 4.92D-02 -4.50D-03 2 0 0 0
Virial theorem: -V/T = 1.914722
@ MULPOP Li -0.47; H 0.47;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.77907377677 1.78D-02 -1.05D-03 2 0 0 0
Virial theorem: -V/T = 1.916034
@ MULPOP Li -0.49; H 0.49;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.77928562362 4.07D-03 -2.12D-04 2 0 0 0
Virial theorem: -V/T = 1.916405
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 6 -7.77929841375 5.50D-04 -1.28D-05 2 0 0 0
Virial theorem: -V/T = 1.916441
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 7 -7.77929859821 4.72D-05 -1.84D-07 2 0 0 0
Virial theorem: -V/T = 1.916460
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 8 -7.77929859903 5.81D-06 -8.22D-10 2 0 0 0
Virial theorem: -V/T = 1.916461
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 9 -7.77929859904 7.77D-07 -8.91D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.779298599041 7.77D-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 -2.47788938 -0.31691013 0.00701687 0.09158384 0.14483836
0.34465572 0.37624267 0.66026575 0.88192527 1.58647734
2.82336630
2 B1 0.04608572 0.18069071 0.37245453 1.73676613
3 B2 0.04608572 0.18069071 0.37245453 1.73676613
4 A2 0.37624267
E(LUMO) : 0.00701687 au (symmetry 1)
- E(HOMO) : -0.31691013 au (symmetry 1)
------------------------------------------
gap : 0.32392700 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.779298599041
@ Nuclear repulsion: 1.875000000000
@ Electronic energy: -9.654298599041
@ Final gradient norm: 0.000000776998
Date and time (Linux) : Wed Oct 9 17:19:18 2019
Host name : nazare064.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 0.9861 -0.0060 -0.0371 0.0629 -0.0890 0.0058 0.0000
2 Li :s -0.0131 0.7228 0.0459 0.1961 -0.6130 -0.0404 0.0000
3 Li :s -0.0027 -0.0254 0.8970 -0.7431 1.4522 -0.2718 -0.0000
4 Li :pz -0.0037 0.5401 -0.1529 0.5228 0.9348 0.1752 0.0000
5 Li :pz 0.0033 -0.0800 -0.5013 -1.0745 -0.3979 -0.1599 -0.0000
6 Li :dxx 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 -0.5000
7 Li :dyy 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 0.5000
8 Li :dzz 0.0038 0.0298 0.0009 0.0414 -0.1672 -0.4722 0.0000
9 H :s 0.0623 0.8746 -0.1748 0.1899 -0.1055 -0.2165 0.0000
10 H :s -0.0409 -0.6367 -0.0682 0.0227 -0.4195 0.3042 -0.0000
11 H :pz -0.0059 -0.0318 0.0180 -0.0186 0.0520 0.0256 0.0000
Orbital 8 9 10 11
1 Li :s -0.2912 0.2582 -2.7803 5.2790
2 Li :s -2.0771 1.3236 -7.5632 11.8838
3 Li :s -0.5929 0.2222 0.9407 -1.2870
4 Li :pz 0.6258 -0.0010 -2.7565 3.8951
5 Li :pz -0.2579 -0.2758 0.4278 -0.5916
6 Li :dxx 0.6717 -0.6708 1.0346 -1.5851
7 Li :dyy 0.6717 -0.6708 1.0346 -1.5851
8 Li :dzz 0.9495 -0.5830 0.1514 -0.7140
9 H :s -0.9847 -2.3708 0.4457 -0.3754
10 H :s 0.4995 3.1356 4.5818 -7.2503
11 H :pz -0.0241 0.1539 0.8969 0.8039
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0569 1.2769 0.1245 -0.4556
2 Li :px 0.9608 -0.8535 -0.0327 0.1948
3 Li :dxz -0.0534 -0.0887 0.9999 -0.3275
4 H :px 0.0154 -0.0018 -0.0169 1.1185
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0569 1.2769 0.1245 -0.4556
2 Li :py 0.9608 -0.8535 -0.0327 0.1948
3 Li :dyz -0.0534 -0.0887 0.9999 -0.3275
4 H :py 0.0154 -0.0018 -0.0169 1.1185
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 17:19:18 2019
Host name : nazare064.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 : -7.8119629301700613
Iter. 1: Coupled cluster CC2 energy : -7.8119616414408002
Iter. 2: Coupled cluster CC2 energy : -7.8120662562430612
Iter. 3: Coupled cluster CC2 energy : -7.8120731461323949
Iter. 4: Coupled cluster CC2 energy : -7.8120692773764908
Iter. 5: Coupled cluster CC2 energy : -7.8120698250952483
Iter. 6: Coupled cluster CC2 energy : -7.8120698762644638
Iter. 7: Coupled cluster CC2 energy : -7.8120698342864454
Iter. 8: Coupled cluster CC2 energy : -7.8120698341096002
CC2 energy converged to within 0.10D-07 is -7.812069834110
Final 2-norm of the CC vector function: 5.82275959D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7792985990
Total MP2 energy: -7.8119629302
Total CC2 energy: -7.8120698341
+--------------------------------------------+
! 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 0.1357441883 3.6937872609
2 0.2484293935 6.7601076755
3 0.2744254074 7.4674951983
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.676325645854115
@@ 1 2 -7.563640440612005
@@ 1 3 -7.537644426688378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8258 %
Double Excitation Contribution : 3.1742 %
||T1||/||T2|| : 5.5230
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 | | 0.908247 |
| 1 1 | 3 2 | 12 | | -0.335491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073164 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.099473 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.075908 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.058266 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.045427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8850 %
Double Excitation Contribution : 3.1150 %
||T1||/||T2|| : 5.5770
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 | | 0.966176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048540 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.113625 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.036331 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054325 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.072979 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.050958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1683 %
Double Excitation Contribution : 3.8317 %
||T1||/||T2|| : 5.0098
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 | | 0.348441 |
| 1 1 | 3 2 | 12 | | 0.907210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.043124 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.050151 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.083563 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.096393 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.076073 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.061100 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.053909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039150
--------------------------
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 0.1158630004 3.1527926209
2 0.2186455337 5.9496476245
3 0.2735964375 7.4449377802
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.696206833661819
@@ 1 2 -7.593424300366362
@@ 1 3 -7.538473396576284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5207 %
Double Excitation Contribution (+/-): 0.0055 % / 0.4737 %
||T1||/||T2|| : 14.4103
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 | | 0.868995 |
| 1 1 | 2 2 | 11 | | -0.352862 |
| 1 1 | 3 2 | 12 | | -0.294161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.032399 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034085 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.028606 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.024788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3241 %
Double Excitation Contribution (+/-): 0.0034 % / 0.6725 %
||T1||/||T2|| : 12.1223
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 | | 0.296023 |
| 1 1 | 2 2 | 11 | | 0.897588 |
| 1 1 | 3 2 | 12 | | -0.259758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051710 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026565 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037881 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.028152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0994 %
Double Excitation Contribution (+/-): 0.0054 % / 0.8952 %
||T1||/||T2|| : 10.4900
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 | | 0.369803 |
| 1 1 | 3 2 | 12 | | 0.908348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038238 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030878 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019920 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.046166 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037178 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032320 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.024867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018980
*******************************************************************************
--------------------------
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. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1807591646 4.9187070772
2 0.2834688382 7.7135794669
3 0.4545009894 12.3676010455
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.631310669518302
@@ 2 2 -7.528600995943570
@@ 2 3 -7.357568844740102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8244 %
Double Excitation Contribution : 4.1756 %
||T1||/||T2|| : 4.7905
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 | | 0.883343 |
| 2 1 | 2 2 | 6 | | 0.420483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085638 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.107077 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080058 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069900 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.053547 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3803 %
Double Excitation Contribution : 3.6197 %
||T1||/||T2|| : 5.1601
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 | | -0.416664 |
| 2 1 | 2 2 | 6 | | 0.888799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.044895 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072381 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.043974 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066493 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076034 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.080217 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050117 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.054131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0234 %
Double Excitation Contribution : 2.9766 %
||T1||/||T2|| : 5.7092
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 | | -0.984522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051229 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084142 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.063031 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079896 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.063837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034506
*******************************************************************************
--------------------------
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.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529728568 4.1626031801
2 0.2671238907 7.2688108204
3 0.4115271345 11.1982229685
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.659096977309031
@@ 2 2 -7.544945943449972
@@ 2 3 -7.400542699653069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.0036 % / 0.4794 %
||T1||/||T2|| : 14.3533
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 | | 0.786991 |
| 2 1 | 2 2 | 6 | | 0.583794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023483 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036008 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025398 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027667 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1321 %
Double Excitation Contribution (+/-): 0.0037 % / 0.8641 %
||T1||/||T2|| : 10.6876
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 | | -0.601062 |
| 2 1 | 2 2 | 6 | | 0.778232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030024 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042543 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028162 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029885 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021596 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025921 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.035615 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024023 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4352 %
Double Excitation Contribution (+/-): 0.0044 % / 0.5604 %
||T1||/||T2|| : 13.2689
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 | | 0.226361 |
| 2 1 | 3 2 | 7 | | -0.968523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.016417 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016530 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.030873 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036726 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030150 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025660 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.022198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015030
*******************************************************************************
--------------------------
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. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1807591646 4.9187070772
2 0.2834688382 7.7135794669
3 0.4545009894 12.3676010455
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.631310669518303
@@ 3 2 -7.528600995943572
@@ 3 3 -7.357568844740100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8244 %
Double Excitation Contribution : 4.1756 %
||T1||/||T2|| : 4.7905
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 | | 0.883343 |
| 3 1 | 2 2 | 6 | | 0.420483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085638 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.107077 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080058 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069900 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.053547 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3803 %
Double Excitation Contribution : 3.6197 %
||T1||/||T2|| : 5.1601
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 | | -0.416664 |
| 3 1 | 2 2 | 6 | | 0.888799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.044895 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072381 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.043974 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066493 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076034 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.080217 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050117 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.054131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0234 %
Double Excitation Contribution : 2.9766 %
||T1||/||T2|| : 5.7092
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 | | -0.984522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051229 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084142 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.063031 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079896 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.063837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034506
*******************************************************************************
--------------------------
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.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529728568 4.1626031801
2 0.2671238907 7.2688108204
3 0.4115271345 11.1982229685
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.659096977309030
@@ 3 2 -7.544945943449973
@@ 3 3 -7.400542699653069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.0036 % / 0.4794 %
||T1||/||T2|| : 14.3533
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 | | 0.786991 |
| 3 1 | 2 2 | 6 | | 0.583794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023483 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036008 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025398 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027667 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1321 %
Double Excitation Contribution (+/-): 0.0037 % / 0.8641 %
||T1||/||T2|| : 10.6876
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 | | -0.601062 |
| 3 1 | 2 2 | 6 | | 0.778232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030024 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042543 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028162 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029885 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021596 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025921 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.035615 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024023 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4352 %
Double Excitation Contribution (+/-): 0.0044 % / 0.5604 %
||T1||/||T2|| : 13.2689
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 | | 0.226361 |
| 3 1 | 3 2 | 7 | | -0.968523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.016417 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016530 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.030873 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036726 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030150 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025660 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.022198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015030
*******************************************************************************
--------------------------
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 0.4365895234 11.8802052629
2 0.7265965192 19.7716970486
3 0.8605966767 23.4180268205
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.375480310724976
@@ 4 2 -7.085473314946809
@@ 4 3 -6.951473157374354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5697 %
Double Excitation Contribution : 4.4303 %
||T1||/||T2|| : 4.6445
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 | | 0.977593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.046853 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.045982 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.045982 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.061081 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076291 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.091237 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.091007 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.066377 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.055514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.195519
Printed all double excitations greater than 0.042097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1897 %
Double Excitation Contribution : 99.8103 %
||T1||/||T2|| : 0.0436
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 | | 0.043559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008712
Printed all double excitations greater than 0.199810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4180 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 | -0.707098 |
| 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 0.4331029575 11.7853309781
2 0.7259916876 19.7552387435
3 0.8605992715 23.4180974287
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.378966876643894
@@ 4 2 -7.086078146545502
@@ 4 3 -6.951470562568558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4390 %
Double Excitation Contribution (+/-): 0.0038 % / 0.5571 %
||T1||/||T2|| : 13.3141
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 | | 0.997188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029073 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.040331 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033259 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.030257 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.026983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7552 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 : 23.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9975 %
||T1||/||T2|| : 0.0050
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 | | 0.005002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.199997
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.8120698341096002
Iter. 1: Coupled cluster CCSD energy : -7.8196155225309862
Iter. 2: Coupled cluster CCSD energy : -7.8227893901738108
Iter. 3: Coupled cluster CCSD energy : -7.8228928862007185
Iter. 4: Coupled cluster CCSD energy : -7.8229411673844211
Iter. 5: Coupled cluster CCSD energy : -7.8229426365630790
Iter. 6: Coupled cluster CCSD energy : -7.8229429699932549
Iter. 7: Coupled cluster CCSD energy : -7.8229452207830548
Iter. 8: Coupled cluster CCSD energy : -7.8229454086604866
Iter. 9: Coupled cluster CCSD energy : -7.8229453101080466
Iter. 10: Coupled cluster CCSD energy : -7.8229452408154510
Iter. 11: Coupled cluster CCSD energy : -7.8229452300050104
Iter. 12: Coupled cluster CCSD energy : -7.8229452347708932
CCSD energy converged to within 0.10D-07 is -7.822945234771
Final 2-norm of the CC vector function: 2.14103936D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8120698341
Total CCSD energy: -7.8229452348
+--------------------------------------------+
! 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 0.1279346546 3.4812790408
2 0.2387890167 6.4977796786
3 0.2686101503 7.3092540019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.695010580146354
@@ 1 2 -7.584156218069398
@@ 1 3 -7.554335084492978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7612 %
Double Excitation Contribution : 8.2388 %
||T1||/||T2|| : 3.3373
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 | | 0.882632 |
| 1 1 | 3 2 | 12 | | -0.325929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103132 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159064 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117258 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097385 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.098746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191584
Printed all double excitations greater than 0.057407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0887 %
Double Excitation Contribution : 7.9113 %
||T1||/||T2|| : 3.4118
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 | | 0.934476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.089692 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161756 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094095 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128067 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191926
Printed all double excitations greater than 0.056254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9603 %
Double Excitation Contribution : 8.0397 %
||T1||/||T2|| : 3.3820
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 | | 0.346963 |
| 1 1 | 3 2 | 12 | | 0.879442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100076 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064319 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.140949 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112181 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102630 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191792
Printed all double excitations greater than 0.056709
--------------------------
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 0.1145446902 3.1169195731
2 0.2147708008 5.8442107788
3 0.2674815229 7.2785424897
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.708400544613594
@@ 1 2 -7.608174433929791
@@ 1 3 -7.555463711835391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8186 %
Double Excitation Contribution (+/-): 0.0063 % / 1.1750 %
||T1||/||T2|| : 9.1459
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 | | 0.876262 |
| 1 1 | 2 2 | 11 | | -0.324528 |
| 1 1 | 3 2 | 12 | | -0.300837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050986 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.047921 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.048912 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3098 %
Double Excitation Contribution (+/-): 0.0028 % / 1.6874 %
||T1||/||T2|| : 7.6265
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 | | 0.248258 |
| 1 1 | 2 2 | 11 | | 0.909714 |
| 1 1 | 3 2 | 12 | | -0.252720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076039 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044207 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055002 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8448 %
Double Excitation Contribution (+/-): 0.0053 % / 2.1500 %
||T1||/||T2|| : 6.7379
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 | | 0.368472 |
| 1 1 | 3 2 | 12 | | 0.900446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044366 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054467 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030266 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070652 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055388 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053226 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029361
*******************************************************************************
--------------------------
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 0.1717941837 4.6747575389
2 0.2765204266 7.5245035698
3 0.4437218962 12.0742870001
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.651151051027806
@@ 2 2 -7.546424808180858
@@ 2 3 -7.379223338561761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5221 %
Double Excitation Contribution : 9.4779 %
||T1||/||T2|| : 3.0904
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 | | 0.853462 |
| 2 1 | 2 2 | 6 | | 0.418565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113244 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150621 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110151 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111500 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107350 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.065973 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072973 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190286
Printed all double excitations greater than 0.061572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5470 %
Double Excitation Contribution : 8.4530 %
||T1||/||T2|| : 3.2909
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 | | -0.421222 |
| 2 1 | 2 2 | 6 | | 0.858974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.081707 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069436 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109862 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129525 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118336 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089095 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1235 %
Double Excitation Contribution : 8.8765 %
||T1||/||T2|| : 3.2040
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 | | -0.953211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102312 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.164658 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107898 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136130 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190917
Printed all double excitations greater than 0.059587
*******************************************************************************
--------------------------
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 0.1496517227 4.0722305249
2 0.2617917583 7.1237161180
3 0.4055752178 11.0362630771
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.673293512041310
@@ 2 2 -7.561153476473066
@@ 2 3 -7.417370016988508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4476 %
Double Excitation Contribution (+/-): 0.0037 % / 1.5488 %
||T1||/||T2|| : 7.9634
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 | | 0.794603 |
| 2 1 | 2 2 | 6 | | 0.567653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042448 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060721 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042453 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047415 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044307 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9468 %
Double Excitation Contribution (+/-): 0.0032 % / 2.0500 %
||T1||/||T2|| : 6.9068
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 | | -0.575811 |
| 2 1 | 2 2 | 6 | | 0.790781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038440 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053898 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038279 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045242 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042093 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043109 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059930 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040226 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041260 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1333 %
Double Excitation Contribution (+/-): 0.0043 % / 1.8625 %
||T1||/||T2|| : 7.2505
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 | | 0.204544 |
| 2 1 | 3 2 | 7 | | -0.966871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.060826 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070437 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050165 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046899 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027326
*******************************************************************************
--------------------------
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 0.1717941837 4.6747575389
2 0.2765204266 7.5245035698
3 0.4437218962 12.0742870001
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.651151051027804
@@ 3 2 -7.546424808180859
@@ 3 3 -7.379223338561762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5221 %
Double Excitation Contribution : 9.4779 %
||T1||/||T2|| : 3.0904
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 | | 0.853462 |
| 3 1 | 2 2 | 6 | | 0.418565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113244 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150621 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110151 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111500 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107350 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.065973 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072973 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190286
Printed all double excitations greater than 0.061572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5470 %
Double Excitation Contribution : 8.4530 %
||T1||/||T2|| : 3.2909
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 | | -0.421222 |
| 3 1 | 2 2 | 6 | | 0.858974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.081707 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069436 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109862 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129525 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118336 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089095 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1235 %
Double Excitation Contribution : 8.8765 %
||T1||/||T2|| : 3.2040
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 | | -0.953211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102312 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.164658 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107898 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136130 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190917
Printed all double excitations greater than 0.059587
*******************************************************************************
--------------------------
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 0.1496517227 4.0722305249
2 0.2617917583 7.1237161180
3 0.4055752178 11.0362630771
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.673293512041308
@@ 3 2 -7.561153476473067
@@ 3 3 -7.417370016988508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4476 %
Double Excitation Contribution (+/-): 0.0037 % / 1.5488 %
||T1||/||T2|| : 7.9634
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 | | 0.794603 |
| 3 1 | 2 2 | 6 | | 0.567653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042448 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060721 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042453 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047415 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044307 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9468 %
Double Excitation Contribution (+/-): 0.0032 % / 2.0500 %
||T1||/||T2|| : 6.9068
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 | | -0.575811 |
| 3 1 | 2 2 | 6 | | 0.790781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038440 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053898 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038279 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045242 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042093 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043109 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059930 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040226 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041260 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1333 %
Double Excitation Contribution (+/-): 0.0043 % / 1.8625 %
||T1||/||T2|| : 7.2505
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 | | 0.204544 |
| 3 1 | 3 2 | 7 | | -0.966871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.060826 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070437 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050165 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046899 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027326
*******************************************************************************
--------------------------
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 0.4223772701 11.4934701784
2 0.5732212177 15.5981427929
3 0.6829607127 18.5843063545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.400567964666089
@@ 4 2 -7.249724017042844
@@ 4 3 -7.139984522037560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5233 %
Double Excitation Contribution : 12.4767 %
||T1||/||T2|| : 2.6486
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 | | 0.935536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.091758 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.091758 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.123034 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.075507 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.075507 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104818 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144990 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109268 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107617 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.104265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.187108
Printed all double excitations greater than 0.070645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6208 %
Double Excitation Contribution : 97.3792 %
||T1||/||T2|| : 0.1641
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 | | -0.161883 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.436407 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463137 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463137 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.393575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.032378
Printed all double excitations greater than 0.197362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5843 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 | -0.652255 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254520 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.652255 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.254521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
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 0.4248487459 11.5607224555
2 0.5510291362 14.9942655368
3 0.6878994947 18.7186974482
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.398096488880872
@@ 4 2 -7.271916098542904
@@ 4 3 -7.135045740066748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9785 %
Double Excitation Contribution (+/-): 0.0035 % / 2.0179 %
||T1||/||T2|| : 6.9620
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 | | 0.989840 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058064 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078376 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058253 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056225 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0095 % / 99.9905 %
||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 | -0.422219 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467394 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.205418 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467395 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.448378 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201469 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.205418 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
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 : 18.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2632 %
Double Excitation Contribution (+/-): 0.0041 % / 99.7328 %
||T1||/||T2|| : 0.0514
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 | | 0.051300 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.650375 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.251315 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.650377 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.251296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.010260
Printed all double excitations greater than 0.199737
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 : -7.8229452347708932
Iter. 1: Coupled cluster CC3 energy : -7.8230025225508815
Iter. 2: Coupled cluster CC3 energy : -7.8230140140653317
Iter. 3: Coupled cluster CC3 energy : -7.8230179925725958
Iter. 4: Coupled cluster CC3 energy : -7.8230185270724064
Iter. 5: Coupled cluster CC3 energy : -7.8230184587521201
Iter. 6: Coupled cluster CC3 energy : -7.8230183425506992
Iter. 7: Coupled cluster CC3 energy : -7.8230183076365272
Iter. 8: Coupled cluster CC3 energy : -7.8230183089858789
CC3 energy converged to within 0.10D-07 is -7.823018308986
Final 2-norm of the CC vector function: 2.58127376D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8229452348
Total CC3 energy: -7.8230183090
+--------------------------------------------+
! 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= 0.268610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1277316218 3.4757542375
2 0.2387280695 6.4961212213
3 0.2685645020 7.3080118478
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.695286687151643
@@ 1 2 -7.584290239471354
@@ 1 3 -7.554453807031359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6239 %
Double Excitation Contribution : 8.3761 %
||T1||/||T2|| : 3.3074
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 | | 0.881738 |
| 1 1 | 3 2 | 12 | | -0.325759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160739 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.057883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9969 %
Double Excitation Contribution : 8.0031 %
||T1||/||T2|| : 3.3904
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 | | 0.933804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090626 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8472 %
Double Excitation Contribution : 8.1528 %
||T1||/||T2|| : 3.3564
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 | | 0.347254 |
| 1 1 | 3 2 | 12 | | 0.878937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057291 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101211 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064709 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142229 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113160 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102938 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057106
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= 0.268565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127732 3.475754
2 0.238728 6.496121
3 0.268565 7.308012
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 -7.554453806399910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6239 %
Double Excitation Contribution : 8.3761 %
||T1||/||T2|| : 3.3074
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 | | 0.881738 |
| 1 1 | 3 2 | 12 | | -0.325759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160739 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.057883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9969 %
Double Excitation Contribution : 8.0031 %
||T1||/||T2|| : 3.3904
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 | | 0.933804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090626 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8472 %
Double Excitation Contribution : 8.1528 %
||T1||/||T2|| : 3.3564
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 | | 0.347254 |
| 1 1 | 3 2 | 12 | | 0.878937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057291 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101211 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064709 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142229 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113160 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102938 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057106
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= 0.238728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127733 3.475780
2 0.238728 6.496120
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 -7.584290267352467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6240 %
Double Excitation Contribution : 8.3760 %
||T1||/||T2|| : 3.3074
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 | | 0.881739 |
| 1 1 | 3 2 | 12 | | -0.325760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160738 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.057883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9969 %
Double Excitation Contribution : 8.0031 %
||T1||/||T2|| : 3.3904
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 | | 0.933805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090627 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056580
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127736 3.475874
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 -7.695282304231014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6240 %
Double Excitation Contribution : 8.3760 %
||T1||/||T2|| : 3.3074
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 | | 0.881739 |
| 1 1 | 3 2 | 12 | | -0.325760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160738 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.057883
--------------------------
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= 0.267482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1145951689 3.1182931695
2 0.2148133262 5.8453679536
3 0.2674412675 7.2774470822
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.708423140087739
@@ 1 2 -7.608204982749333
@@ 1 3 -7.555577041535795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
||T1||/||T2|| : 9.0781
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 | | 0.876197 |
| 1 1 | 2 2 | 11 | | -0.324068 |
| 1 1 | 3 2 | 12 | | -0.301257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2867 %
Double Excitation Contribution (+/-): 0.0029 % / 1.7104 %
||T1||/||T2|| : 7.5740
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 | | 0.247650 |
| 1 1 | 2 2 | 11 | | 0.909809 |
| 1 1 | 3 2 | 12 | | -0.252391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8107 %
Double Excitation Contribution (+/-): 0.0055 % / 2.1837 %
||T1||/||T2|| : 6.6841
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 | | 0.368618 |
| 1 1 | 3 2 | 12 | | 0.900175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044749 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055204 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030424 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071362 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055901 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053420 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029592
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= 0.267441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114595 3.118293
2 0.214813 5.845368
3 0.267441 7.277447
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 -7.555577042947929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
||T1||/||T2|| : 9.0781
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 | | 0.876197 |
| 1 1 | 2 2 | 11 | | -0.324068 |
| 1 1 | 3 2 | 12 | | -0.301257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2867 %
Double Excitation Contribution (+/-): 0.0029 % / 1.7104 %
||T1||/||T2|| : 7.5740
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 | | 0.247650 |
| 1 1 | 2 2 | 11 | | 0.909809 |
| 1 1 | 3 2 | 12 | | -0.252391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8107 %
Double Excitation Contribution (+/-): 0.0055 % / 2.1837 %
||T1||/||T2|| : 6.6841
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 | | 0.368618 |
| 1 1 | 3 2 | 12 | | 0.900175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044749 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055204 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030424 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071362 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055901 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053420 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029592
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= 0.214813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114593 3.118241
2 0.214812 5.845325
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 -7.608206559097388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
||T1||/||T2|| : 9.0781
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 | | 0.876197 |
| 1 1 | 2 2 | 11 | | -0.324066 |
| 1 1 | 3 2 | 12 | | -0.301257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2867 %
Double Excitation Contribution (+/-): 0.0029 % / 1.7104 %
||T1||/||T2|| : 7.5740
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 | | 0.247645 |
| 1 1 | 2 2 | 11 | | 0.909811 |
| 1 1 | 3 2 | 12 | | -0.252389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026179
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114590 3.118146
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.708428562563536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
||T1||/||T2|| : 9.0781
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 | | 0.876197 |
| 1 1 | 2 2 | 11 | | -0.324066 |
| 1 1 | 3 2 | 12 | | -0.301257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021899
*******************************************************************************
--------------------------
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= 0.443722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1716716599 4.6714234965
2 0.2764188135 7.5217385357
3 0.4436701991 12.0728802510
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.651346649050555
@@ 2 2 -7.546599495534053
@@ 2 3 -7.379348109855686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3936 %
Double Excitation Contribution : 9.6064 %
||T1||/||T2|| : 3.0675
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 | | 0.852462 |
| 2 1 | 2 2 | 6 | | 0.419061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4325 %
Double Excitation Contribution : 8.5675 %
||T1||/||T2|| : 3.2668
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 | | -0.421916 |
| 2 1 | 2 2 | 6 | | 0.857966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0054 %
Double Excitation Contribution : 8.9946 %
||T1||/||T2|| : 3.1808
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 | | -0.952590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059982
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= 0.443670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171672 4.671424
2 0.276419 7.521739
3 0.443670 12.072880
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 -7.379348108995922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3936 %
Double Excitation Contribution : 9.6064 %
||T1||/||T2|| : 3.0675
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 | | 0.852462 |
| 2 1 | 2 2 | 6 | | 0.419061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4325 %
Double Excitation Contribution : 8.5675 %
||T1||/||T2|| : 3.2668
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 | | -0.421916 |
| 2 1 | 2 2 | 6 | | 0.857966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0054 %
Double Excitation Contribution : 8.9946 %
||T1||/||T2|| : 3.1808
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 | | -0.952590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059982
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= 0.276419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171677 4.671556
2 0.276423 7.521855
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.546595201554958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3977 %
Double Excitation Contribution : 9.6023 %
||T1||/||T2|| : 3.0683
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 | | 0.852492 |
| 2 1 | 2 2 | 6 | | 0.419047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190155
Printed all double excitations greater than 0.061975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4325 %
Double Excitation Contribution : 8.5675 %
||T1||/||T2|| : 3.2668
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 | | -0.421892 |
| 2 1 | 2 2 | 6 | | 0.857977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082497 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069840 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111187 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130593 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119045 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089229 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171680 4.671641
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.651338670432812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3977 %
Double Excitation Contribution : 9.6023 %
||T1||/||T2|| : 3.0683
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 | | 0.852492 |
| 2 1 | 2 2 | 6 | | 0.419047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190155
Printed all double excitations greater than 0.061975
*******************************************************************************
--------------------------
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= 0.405575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1496289178 4.0716099719
2 0.2617575433 7.1227850805
3 0.4055286823 11.0349967833
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.673389391160681
@@ 2 2 -7.561260765688468
@@ 2 3 -7.417489626647568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794254 |
| 2 1 | 2 2 | 6 | | 0.567935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
||T1||/||T2|| : 6.8565
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 | | -0.575887 |
| 2 1 | 2 2 | 6 | | 0.790562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
||T1||/||T2|| : 7.1858
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 | | 0.204236 |
| 2 1 | 3 2 | 7 | | -0.966773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
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= 0.405529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149629 4.071610
2 0.261758 7.122785
3 0.405529 11.034997
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 -7.417489627924574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794254 |
| 2 1 | 2 2 | 6 | | 0.567935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
||T1||/||T2|| : 6.8565
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 | | -0.575887 |
| 2 1 | 2 2 | 6 | | 0.790562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
||T1||/||T2|| : 7.1858
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 | | 0.204236 |
| 2 1 | 3 2 | 7 | | -0.966773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
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= 0.261758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149626 4.071520
2 0.261753 7.122675
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 -7.561264818444942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794264 |
| 2 1 | 2 2 | 6 | | 0.567920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
||T1||/||T2|| : 6.8566
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 | | -0.575872 |
| 2 1 | 2 2 | 6 | | 0.790573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054404 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038595 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045412 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043590 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060435 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040546 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149623 4.071455
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 -7.673395070465977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794264 |
| 2 1 | 2 2 | 6 | | 0.567920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
*******************************************************************************
--------------------------
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= 0.443722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1716716599 4.6714234965
2 0.2764188135 7.5217385357
3 0.4436701991 12.0728802510
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.651346649050553
@@ 3 2 -7.546599495534053
@@ 3 3 -7.379348109855687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3936 %
Double Excitation Contribution : 9.6064 %
||T1||/||T2|| : 3.0675
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 | | 0.852462 |
| 3 1 | 2 2 | 6 | | 0.419061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4325 %
Double Excitation Contribution : 8.5675 %
||T1||/||T2|| : 3.2668
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 | | -0.421916 |
| 3 1 | 2 2 | 6 | | 0.857966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0054 %
Double Excitation Contribution : 8.9946 %
||T1||/||T2|| : 3.1808
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 | | -0.952590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059982
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= 0.443670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171672 4.671424
2 0.276419 7.521739
3 0.443670 12.072880
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 -7.379348108995923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3936 %
Double Excitation Contribution : 9.6064 %
||T1||/||T2|| : 3.0675
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 | | 0.852462 |
| 3 1 | 2 2 | 6 | | 0.419061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4325 %
Double Excitation Contribution : 8.5675 %
||T1||/||T2|| : 3.2668
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 | | -0.421916 |
| 3 1 | 2 2 | 6 | | 0.857966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0054 %
Double Excitation Contribution : 8.9946 %
||T1||/||T2|| : 3.1808
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 | | -0.952590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059982
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= 0.276419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171677 4.671556
2 0.276423 7.521855
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.546595201554958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3977 %
Double Excitation Contribution : 9.6023 %
||T1||/||T2|| : 3.0683
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 | | 0.852492 |
| 3 1 | 2 2 | 6 | | 0.419047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190155
Printed all double excitations greater than 0.061975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4325 %
Double Excitation Contribution : 8.5675 %
||T1||/||T2|| : 3.2668
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 | | -0.421892 |
| 3 1 | 2 2 | 6 | | 0.857977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082497 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069840 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111187 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130593 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119045 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089229 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171680 4.671641
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.651338670432812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3977 %
Double Excitation Contribution : 9.6023 %
||T1||/||T2|| : 3.0683
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 | | 0.852492 |
| 3 1 | 2 2 | 6 | | 0.419047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.190155
Printed all double excitations greater than 0.061975
*******************************************************************************
--------------------------
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= 0.405575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1496289178 4.0716099719
2 0.2617575433 7.1227850805
3 0.4055286823 11.0349967833
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.673389391160681
@@ 3 2 -7.561260765688467
@@ 3 3 -7.417489626647568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794254 |
| 3 1 | 2 2 | 6 | | 0.567935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
||T1||/||T2|| : 6.8565
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 | | -0.575887 |
| 3 1 | 2 2 | 6 | | 0.790562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
||T1||/||T2|| : 7.1858
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 | | 0.204236 |
| 3 1 | 3 2 | 7 | | -0.966773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
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= 0.405529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149629 4.071610
2 0.261758 7.122785
3 0.405529 11.034997
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 -7.417489627924574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794254 |
| 3 1 | 2 2 | 6 | | 0.567935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
||T1||/||T2|| : 6.8565
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 | | -0.575887 |
| 3 1 | 2 2 | 6 | | 0.790562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1002 %
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
||T1||/||T2|| : 7.1858
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 | | 0.204236 |
| 3 1 | 3 2 | 7 | | -0.966773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
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= 0.261758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149626 4.071520
2 0.261753 7.122675
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 -7.561264818444942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794264 |
| 3 1 | 2 2 | 6 | | 0.567920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
||T1||/||T2|| : 6.8566
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 | | -0.575872 |
| 3 1 | 2 2 | 6 | | 0.790573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054404 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038595 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045412 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043590 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060435 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040546 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149623 4.071455
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 -7.673395070465977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
||T1||/||T2|| : 7.9019
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 | | 0.794264 |
| 3 1 | 2 2 | 6 | | 0.567920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
*******************************************************************************
--------------------------
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= 0.682961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4220884890 11.4856120447
2 0.5673699252 15.4389210250
3 0.6768860645 18.4190067687
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.400929819990062
@@ 4 2 -7.255648383741497
@@ 4 3 -7.146132244441764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2051 %
Double Excitation Contribution : 12.7949 %
||T1||/||T2|| : 2.6107
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 | | 0.933834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094884 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094884 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.126030 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076840 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076840 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105154 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145535 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109275 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107544 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.186767
Printed all double excitations greater than 0.071540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7952 %
Double Excitation Contribution : 97.2048 %
||T1||/||T2|| : 0.1696
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 | | -0.167182 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438459 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463498 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463498 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8963
Printed all single excitations greater than 0.033438
Printed all double excitations greater than 0.197185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4190 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 | -0.653556 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251381 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.653556 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.251381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
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= 0.676886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422089 11.485624
2 0.567379 15.439159
3 0.676895 18.419256
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.146123070161374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2054 %
Double Excitation Contribution : 12.7946 %
||T1||/||T2|| : 2.6107
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 | | 0.933835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094879 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094879 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.126026 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076839 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076839 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105156 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145536 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109277 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107545 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.186768
Printed all double excitations greater than 0.071539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7949 %
Double Excitation Contribution : 97.2051 %
||T1||/||T2|| : 0.1696
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 | | -0.167173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438459 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463499 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463499 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8963
Printed all single excitations greater than 0.033436
Printed all double excitations greater than 0.197185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4193 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 | -0.653556 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251381 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.653556 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.251381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
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= 0.567379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422097 11.485842
2 0.567531 15.443315
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= 0.567531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422097 11.485841
2 0.567531 15.443309
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 -7.255487132512594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2106 %
Double Excitation Contribution : 12.7894 %
||T1||/||T2|| : 2.6113
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 | | 0.933863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094799 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094799 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.125957 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076815 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076815 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105186 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145558 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109299 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107553 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.186773
Printed all double excitations greater than 0.071525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7897 %
Double Excitation Contribution : 97.2103 %
||T1||/||T2|| : 0.1694
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 | | -0.167019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438460 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463511 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463511 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8963
Printed all single excitations greater than 0.033405
Printed all double excitations greater than 0.197191
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422107 11.486103
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.400911774800202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2183 %
Double Excitation Contribution : 12.7817 %
||T1||/||T2|| : 2.6122
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 | | 0.933904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094756 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094756 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.125922 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076801 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076801 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105123 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145505 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109243 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107551 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.104017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.186781
Printed all double excitations greater than 0.071503
*******************************************************************************
--------------------------
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= 0.687899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4248148833 11.5598010076
2 0.5451456290 14.8341671611
3 0.6818312124 18.5535710866
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.398203425686002
@@ 4 2 -7.277872679986709
@@ 4 3 -7.141187096598627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9455 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
||T1||/||T2|| : 6.9047
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 | | 0.989673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0094 % / 99.9906 %
||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 | -0.424771 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468619 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203325 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468619 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447912 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
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 : 18.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2668 %
Double Excitation Contribution (+/-): 0.0041 % / 99.7290 %
||T1||/||T2|| : 0.0517
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 | | 0.051656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.651666 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.248133 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.651663 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.248131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.010331
Printed all double excitations greater than 0.199733
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= 0.681831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424815 11.559796
2 0.545154 14.834405
3 0.681840 18.553820
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.141177938065909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9455 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
||T1||/||T2|| : 6.9047
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 | | 0.989673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0094 % / 99.9906 %
||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 | -0.424771 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468619 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203325 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468619 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447912 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
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 : 18.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2668 %
Double Excitation Contribution (+/-): 0.0041 % / 99.7290 %
||T1||/||T2|| : 0.0517
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 | | 0.051655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.651666 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.248134 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.651663 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.248131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.010331
Printed all double excitations greater than 0.199733
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= 0.545154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424811 11.559685
2 0.545344 14.839563
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= 0.545344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424811 11.559685
2 0.545344 14.839556
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 -7.277674652853484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9455 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
||T1||/||T2|| : 6.9047
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 | | 0.989673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0094 % / 99.9906 %
||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 | -0.424746 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468608 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203362 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468608 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447895 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
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= 0.424811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424807 11.559593
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.398211064597588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9455 %
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
||T1||/||T2|| : 6.9047
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 | | 0.989673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028667
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7792985990
Total MP2 energy: -7.8119629302
Total CC2 energy: -7.8120698341
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1357442 | 3.69379 | 29792.405 | 96.83 |
| ^1A1 | 2 | 0.2484294 | 6.76011 | 54523.949 | 96.89 |
| ^1A1 | 3 | 0.2744254 | 7.46750 | 60229.415 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1158630 | 3.15279 | 25428.989 | 99.52 |
| ^3A1 | 2 | 0.2186455 | 5.94965 | 47987.147 | 99.32 |
| ^3A1 | 3 | 0.2735964 | 7.44494 | 60047.477 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1807592 | 4.91871 | 39672.051 | 95.82 |
| ^1B1 | 2 | 0.2834688 | 7.71358 | 62214.218 | 96.38 |
| ^1B1 | 3 | 0.4545010 | 12.36760 | 99751.436 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1529729 | 4.16260 | 33573.661 | 99.52 |
| ^3B1 | 2 | 0.2671239 | 7.26881 | 58626.917 | 99.13 |
| ^3B1 | 3 | 0.4115271 | 11.19822 | 90319.765 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1807592 | 4.91871 | 39672.051 | 95.82 |
| ^1B2 | 2 | 0.2834688 | 7.71358 | 62214.218 | 96.38 |
| ^1B2 | 3 | 0.4545010 | 12.36760 | 99751.436 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1529729 | 4.16260 | 33573.661 | 99.52 |
| ^3B2 | 2 | 0.2671239 | 7.26881 | 58626.917 | 99.13 |
| ^3B2 | 3 | 0.4115271 | 11.19822 | 90319.765 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4365895 | 11.88021 | 95820.324 | 95.57 |
| ^1A2 | 2 | 0.7265965 | 19.77170 | 159469.502 | 0.19 |
| ^1A2 | 3 | 0.8605967 | 23.41803 | 188879.137 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4331030 | 11.78533 | 95055.111 | 99.44 |
| ^3A2 | 2 | 0.7259917 | 19.75524 | 159336.757 | 0.00 |
| ^3A2 | 3 | 0.8605993 | 23.41810 | 188879.706 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6763256459
2 ^1A1 -7.5636404406
3 ^1A1 -7.5376444267
1 ^3A1 -7.6962068337
2 ^3A1 -7.5934243004
3 ^3A1 -7.5384733966
1 ^1B1 -7.6313106695
2 ^1B1 -7.5286009959
3 ^1B1 -7.3575688447
1 ^3B1 -7.6590969773
2 ^3B1 -7.5449459434
3 ^3B1 -7.4005426997
1 ^1B2 -7.6313106695
2 ^1B2 -7.5286009959
3 ^1B2 -7.3575688447
1 ^3B2 -7.6590969773
2 ^3B2 -7.5449459434
3 ^3B2 -7.4005426997
1 ^1A2 -7.3754803107
2 ^1A2 -7.0854733149
3 ^1A2 -6.9514731574
1 ^3A2 -7.3789668766
2 ^3A2 -7.0860781465
3 ^3A2 -6.9514705626
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8120698341
Total CCSD energy: -7.8229452348
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1279347 | 3.48128 | 28078.411 | 91.76 |
| ^1A1 | 2 | 0.2387890 | 6.49778 | 52408.131 | 92.09 |
| ^1A1 | 3 | 0.2686102 | 7.30925 | 58953.113 | 91.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1145447 | 3.11692 | 25139.653 | 98.82 |
| ^3A1 | 2 | 0.2147708 | 5.84421 | 47136.742 | 98.31 |
| ^3A1 | 3 | 0.2674815 | 7.27854 | 58705.408 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1717942 | 4.67476 | 37704.465 | 90.52 |
| ^1B1 | 2 | 0.2765204 | 7.52450 | 60689.218 | 91.55 |
| ^1B1 | 3 | 0.4437219 | 12.07429 | 97385.699 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1496517 | 4.07223 | 32844.756 | 98.45 |
| ^3B1 | 2 | 0.2617918 | 7.12372 | 57456.649 | 97.95 |
| ^3B1 | 3 | 0.4055752 | 11.03626 | 89013.471 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1717942 | 4.67476 | 37704.465 | 90.52 |
| ^1B2 | 2 | 0.2765204 | 7.52450 | 60689.218 | 91.55 |
| ^1B2 | 3 | 0.4437219 | 12.07429 | 97385.699 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1496517 | 4.07223 | 32844.756 | 98.45 |
| ^3B2 | 2 | 0.2617918 | 7.12372 | 57456.649 | 97.95 |
| ^3B2 | 3 | 0.4055752 | 11.03626 | 89013.471 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4223773 | 11.49347 | 92701.095 | 87.52 |
| ^1A2 | 2 | 0.5732212 | 15.59814 | 125807.514 | 2.62 |
| ^1A2 | 3 | 0.6829607 | 18.58431 | 149892.549 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4248487 | 11.56072 | 93243.521 | 97.98 |
| ^3A2 | 2 | 0.5510291 | 14.99427 | 120936.915 | 0.00 |
| ^3A2 | 3 | 0.6878995 | 18.71870 | 150976.487 | 0.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6950105801
2 ^1A1 -7.5841562181
3 ^1A1 -7.5543350845
1 ^3A1 -7.7084005446
2 ^3A1 -7.6081744339
3 ^3A1 -7.5554637118
1 ^1B1 -7.6511510510
2 ^1B1 -7.5464248082
3 ^1B1 -7.3792233386
1 ^3B1 -7.6732935120
2 ^3B1 -7.5611534765
3 ^3B1 -7.4173700170
1 ^1B2 -7.6511510510
2 ^1B2 -7.5464248082
3 ^1B2 -7.3792233386
1 ^3B2 -7.6732935120
2 ^3B2 -7.5611534765
3 ^3B2 -7.4173700170
1 ^1A2 -7.4005679647
2 ^1A2 -7.2497240170
3 ^1A2 -7.1399845220
1 ^3A2 -7.3980964889
2 ^3A2 -7.2719160985
3 ^3A2 -7.1350457401
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8229452348
Total CC3 energy: -7.8230183090
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1277360 | 3.47587 | 28034.812 | 91.62 |
| ^1A1 | 2 | 0.2387280 | 6.49612 | 52394.748 | 92.00 |
| ^1A1 | 3 | 0.2685645 | 7.30801 | 58943.095 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1145897 | 3.11815 | 25149.542 | 98.80 |
| ^3A1 | 2 | 0.2148117 | 5.84533 | 47145.729 | 98.29 |
| ^3A1 | 3 | 0.2674413 | 7.27745 | 58696.573 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1716796 | 4.67164 | 37679.325 | 90.40 |
| ^1B1 | 2 | 0.2764231 | 7.52186 | 60667.859 | 91.43 |
| ^1B1 | 3 | 0.4436702 | 12.07288 | 97374.353 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1496232 | 4.07146 | 32838.505 | 98.42 |
| ^3B1 | 2 | 0.2617535 | 7.12267 | 57448.250 | 97.92 |
| ^3B1 | 3 | 0.4055287 | 11.03500 | 89003.257 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1716796 | 4.67164 | 37679.325 | 90.40 |
| ^1B2 | 2 | 0.2764231 | 7.52186 | 60667.859 | 91.43 |
| ^1B2 | 3 | 0.4436702 | 12.07288 | 97374.353 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1496232 | 4.07146 | 32838.505 | 98.42 |
| ^3B2 | 2 | 0.2617535 | 7.12267 | 57448.250 | 97.92 |
| ^3B2 | 3 | 0.4055287 | 11.03500 | 89003.257 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4221065 | 11.48610 | 92641.675 | 87.22 |
| ^1A2 | 2 | 0.5675312 | 15.44331 | 124558.695 | 2.79 |
| ^1A2 | 3 | 0.6768952 | 18.41926 | 148561.332 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4248072 | 11.55959 | 93234.413 | 97.95 |
| ^3A2 | 2 | 0.5453437 | 14.83956 | 119689.097 | 0.00 |
| ^3A2 | 3 | 0.6818404 | 18.55382 | 149646.663 | 0.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6952823042
2 ^1A1 -7.5842902674
3 ^1A1 -7.5544538064
1 ^3A1 -7.7084285626
2 ^3A1 -7.6082065591
3 ^3A1 -7.5555770429
1 ^1B1 -7.6513386704
2 ^1B1 -7.5465952016
3 ^1B1 -7.3793481090
1 ^3B1 -7.6733950705
2 ^3B1 -7.5612648184
3 ^3B1 -7.4174896279
1 ^1B2 -7.6513386704
2 ^1B2 -7.5465952016
3 ^1B2 -7.3793481090
1 ^3B2 -7.6733950705
2 ^3B2 -7.5612648184
3 ^3B2 -7.4174896279
1 ^1A2 -7.4009117748
2 ^1A2 -7.2554871325
3 ^1A2 -7.1461230702
1 ^3A2 -7.3982110646
2 ^3A2 -7.2776746529
3 ^3A2 -7.1411779381
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 199.523 31.059
Date and time (Linux) : Wed Oct 9 17:19:49 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 20 seconds
Total wall time used in DALTON: 31.10 seconds
Date and time (Linux) : Wed Oct 9 17:19:49 2019
Host name : nazare064.cluster
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