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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-20.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 17:19:51 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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 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 -0.25120796 Isotope 1
1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.987087 0.000000 1.000000 0.000000
IC 0.987087 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 511990.19 MHz ( 17.078155 cm-1)
@ Nuclear repulsion energy : 1.500000000000 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 0.99516814 2.52946495 8.43738688
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.513478 -0.562599 -0.161722 -0.066201
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 17:19:52 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 -7.88061827570 4.77D-01 -7.88D+00 2 0 0 0
Virial theorem: -V/T = 1.923968
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.90385593199 1.31D-01 -2.32D-02 2 0 0 0
Virial theorem: -V/T = 1.947266
@ MULPOP Li -0.02; H 0.02;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.90656551628 3.03D-02 -2.71D-03 2 0 0 0
Virial theorem: -V/T = 1.952575
@ MULPOP Li -0.18; H 0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.90694313416 7.89D-03 -3.78D-04 2 0 0 0
Virial theorem: -V/T = 1.953336
@ MULPOP Li -0.20; H 0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.90698057860 1.83D-03 -3.74D-05 2 0 0 0
Virial theorem: -V/T = 1.953495
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 6 -7.90698279071 1.77D-04 -2.21D-06 2 0 0 0
Virial theorem: -V/T = 1.953534
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 7 -7.90698280593 2.00D-05 -1.52D-08 2 0 0 0
Virial theorem: -V/T = 1.953543
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 8 -7.90698280604 2.45D-06 -1.11D-10 2 0 0 0
Virial theorem: -V/T = 1.953543
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 9 -7.90698280604 3.83D-07 -1.88D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.906982806045 3.83D-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 -2.43500521 -0.32188980 0.00786111 0.09448412 0.14880930
0.33257321 0.37646623 0.68131500 0.92597444 1.36447025
2.31700192
2 B1 0.04608154 0.18477533 0.37038462 1.80536677
3 B2 0.04608154 0.18477533 0.37038462 1.80536677
4 A2 0.37646623
E(LUMO) : 0.00786111 au (symmetry 1)
- E(HOMO) : -0.32188980 au (symmetry 1)
------------------------------------------
gap : 0.32975091 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.906982806045
@ Nuclear repulsion: 1.500000000000
@ Electronic energy: -9.406982806045
@ Final gradient norm: 0.000000382917
Date and time (Linux) : Wed Oct 9 17:19:52 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 0.9881 -0.0310 -0.0523 0.0374 -0.1143 -0.0794 0.0000
2 Li :s -0.0189 0.5016 0.0466 0.1044 -0.6427 -0.2145 0.0000
3 Li :s -0.0003 0.0302 0.8830 -0.7768 1.4523 0.3361 -0.0000
4 Li :pz -0.0175 0.4352 -0.1109 0.4341 1.0186 -0.2885 0.0000
5 Li :pz 0.0043 -0.0503 -0.5150 -1.0584 -0.4171 0.1901 0.0000
6 Li :dxx 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 -0.5000
7 Li :dyy 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 0.5000
8 Li :dzz -0.0023 0.0371 0.0186 0.0351 -0.1252 0.4687 0.0000
9 H :s 0.0281 0.7975 -0.1422 0.1655 -0.0520 0.1787 -0.0000
10 H :s 0.0049 -0.4033 -0.1377 0.1964 -0.5371 -0.1512 -0.0000
11 H :pz -0.0017 -0.0291 0.0153 -0.0115 0.0543 -0.0160 -0.0000
Orbital 8 9 10 11
1 Li :s 0.4450 0.2349 -2.8092 3.8581
2 Li :s 2.4424 1.5020 -7.0445 8.8643
3 Li :s 0.5632 0.0972 0.8015 -0.7882
4 Li :pz -0.5726 0.0037 -3.4255 3.7856
5 Li :pz 0.2190 -0.2933 0.4155 -0.4889
6 Li :dxx -0.7478 -0.6415 0.9897 -1.2580
7 Li :dyy -0.7478 -0.6415 0.9897 -1.2580
8 Li :dzz -1.0444 -0.5277 -0.2661 -0.2050
9 H :s 0.9133 -2.3073 0.6921 -0.2174
10 H :s -0.4464 2.9205 5.0236 -6.1900
11 H :pz 0.0099 0.1677 0.5263 1.0680
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0527 -1.2746 0.1323 -0.3722
2 Li :px 0.9639 0.8476 -0.0382 0.1491
3 Li :dxz -0.0517 0.0969 1.0006 -0.3450
4 H :px 0.0122 -0.0035 -0.0199 1.1047
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0527 -1.2746 0.1323 -0.3722
2 Li :py 0.9639 0.8476 -0.0382 0.1491
3 Li :dyz -0.0517 0.0969 1.0006 -0.3450
4 H :py 0.0122 -0.0035 -0.0199 1.1047
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 17:19:52 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 : -7.9359080934093944
Iter. 1: Coupled cluster CC2 energy : -7.9359068065000109
Iter. 2: Coupled cluster CC2 energy : -7.9359998152832194
Iter. 3: Coupled cluster CC2 energy : -7.9360056799448913
Iter. 4: Coupled cluster CC2 energy : -7.9360027477897983
Iter. 5: Coupled cluster CC2 energy : -7.9360031741895423
Iter. 6: Coupled cluster CC2 energy : -7.9360032091029824
Iter. 7: Coupled cluster CC2 energy : -7.9360031884914291
Iter. 8: Coupled cluster CC2 energy : -7.9360031882187103
CC2 energy converged to within 0.10D-07 is -7.936003188219
Final 2-norm of the CC vector function: 3.37675545D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9069828060
Total MP2 energy: -7.9359080934
Total CC2 energy: -7.9360031882
+--------------------------------------------+
! 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 0.1496310871 4.0716690003
2 0.2558845134 6.9629718080
3 0.2869872379 7.8093199934
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.786372101138269
@@ 1 2 -7.680118674800482
@@ 1 3 -7.649015950334568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5999 %
Double Excitation Contribution : 3.4001 %
||T1||/||T2|| : 5.3302
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 | | 0.919512 |
| 1 1 | 3 2 | 12 | | -0.309879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.079027 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.107244 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077041 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.049518 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.054787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0335 %
Double Excitation Contribution : 2.9665 %
||T1||/||T2|| : 5.7193
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 | | 0.967177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049609 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.115749 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.054295 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.059661 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.055791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1812 %
Double Excitation Contribution : 3.8188 %
||T1||/||T2|| : 5.0186
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 | | 0.323797 |
| 1 1 | 3 2 | 12 | | 0.914554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.039348 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.044961 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.086459 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.102110 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.078501 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.049375 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.061535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039083
--------------------------
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 0.1306082520 3.5540313257
2 0.2259015722 6.1470944757
3 0.2867231431 7.8021336086
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.805394936236659
@@ 1 2 -7.710101615984053
@@ 1 3 -7.649280045126893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5077 %
Double Excitation Contribution (+/-): 0.0034 % / 0.4889 %
||T1||/||T2|| : 14.2172
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 | | 0.878312 |
| 1 1 | 2 2 | 11 | | -0.346341 |
| 1 1 | 3 2 | 12 | | -0.272468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.035649 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.035179 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.024375 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.028552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3586 %
Double Excitation Contribution (+/-): 0.0021 % / 0.6393 %
||T1||/||T2|| : 12.4459
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 | | 0.302187 |
| 1 1 | 2 2 | 11 | | 0.904330 |
| 1 1 | 3 2 | 12 | | -0.234666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052475 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.016784 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026342 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.032090 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0912 %
Double Excitation Contribution (+/-): 0.0033 % / 0.9055 %
||T1||/||T2|| : 10.4418
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 | | 0.340971 |
| 1 1 | 3 2 | 12 | | 0.922585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036917 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.034146 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.048861 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.038715 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.027200 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019067
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1898047118 5.1648489364
2 0.2940917217 8.0026428313
3 0.4612379134 12.5509220735
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.746198476463582
@@ 2 2 -7.641911466550768
@@ 2 3 -7.474765274825493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7733 %
Double Excitation Contribution : 4.2267 %
||T1||/||T2|| : 4.7602
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 | | 0.895833 |
| 2 1 | 2 2 | 6 | | -0.391524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087553 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.112666 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.081941 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059392 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.060222 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3471 %
Double Excitation Contribution : 3.6529 %
||T1||/||T2|| : 5.1357
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 | | 0.389758 |
| 2 1 | 2 2 | 6 | | 0.900495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040763 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070657 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070794 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.081245 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.084955 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.040332 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.061481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0514 %
Double Excitation Contribution : 2.9486 %
||T1||/||T2|| : 5.7371
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 | | 0.984140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.036188 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036271 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052838 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084402 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.067267 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.066532 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.034343
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657578626 4.5105008842
2 0.2782221484 7.5708097747
3 0.4168367303 11.3427044214
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.770245325649686
@@ 2 2 -7.657781039861532
@@ 2 3 -7.519166457905163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4867 %
Double Excitation Contribution (+/-): 0.0023 % / 0.5111 %
||T1||/||T2|| : 13.9212
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 | | 0.813964 |
| 2 1 | 2 2 | 6 | | -0.542506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.025503 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039456 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027144 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.024048 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1662 %
Double Excitation Contribution (+/-): 0.0022 % / 0.8316 %
||T1||/||T2|| : 10.9058
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 | | 0.563806 |
| 2 1 | 2 2 | 6 | | 0.801737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028543 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041664 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026922 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.023722 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022119 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027115 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037936 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025473 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.020202 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.021734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4222 %
Double Excitation Contribution (+/-): 0.0027 % / 0.5751 %
||T1||/||T2|| : 13.1172
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 | | 0.246007 |
| 2 1 | 3 2 | 7 | | 0.963193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018591 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017603 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031563 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037814 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030516 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.020181 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015203
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1898047118 5.1648489364
2 0.2940917217 8.0026428313
3 0.4612379134 12.5509220735
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.746198476463580
@@ 3 2 -7.641911466550769
@@ 3 3 -7.474765274825494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7733 %
Double Excitation Contribution : 4.2267 %
||T1||/||T2|| : 4.7602
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 | | 0.895833 |
| 3 1 | 2 2 | 6 | | -0.391524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.087553 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.112666 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.081941 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059392 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.060222 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3471 %
Double Excitation Contribution : 3.6529 %
||T1||/||T2|| : 5.1357
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 | | 0.389758 |
| 3 1 | 2 2 | 6 | | 0.900495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040763 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070657 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070794 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.081245 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.084955 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.040332 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.061481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0514 %
Double Excitation Contribution : 2.9486 %
||T1||/||T2|| : 5.7371
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 | | 0.984140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.036188 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036271 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052838 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084402 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.067267 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.066532 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.034343
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657578626 4.5105008842
2 0.2782221484 7.5708097747
3 0.4168367303 11.3427044214
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.770245325649685
@@ 3 2 -7.657781039861531
@@ 3 3 -7.519166457905164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4867 %
Double Excitation Contribution (+/-): 0.0023 % / 0.5111 %
||T1||/||T2|| : 13.9212
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 | | 0.813964 |
| 3 1 | 2 2 | 6 | | -0.542506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.025503 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039456 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027144 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.024048 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.025397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1662 %
Double Excitation Contribution (+/-): 0.0022 % / 0.8316 %
||T1||/||T2|| : 10.9058
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 | | 0.563806 |
| 3 1 | 2 2 | 6 | | 0.801737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028543 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041664 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026922 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.023722 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022119 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027115 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037936 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025473 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.020202 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.021734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4222 %
Double Excitation Contribution (+/-): 0.0027 % / 0.5751 %
||T1||/||T2|| : 13.1172
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 | | 0.246007 |
| 3 1 | 3 2 | 7 | | 0.963193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018591 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017603 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031563 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037814 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030516 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.020181 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015203
*******************************************************************************
--------------------------
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 0.4464121635 12.1474928977
2 0.7365115000 20.0414974004
3 0.8746364584 23.8000687134
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.489591024693144
@@ 4 2 -7.199491688261132
@@ 4 3 -7.061366729824715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6298 %
Double Excitation Contribution : 4.3702 %
||T1||/||T2|| : 4.6779
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 | | 0.977902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045386 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043408 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043408 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.057207 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.078187 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.094272 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.093553 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.054833 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.061782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1788 %
Double Excitation Contribution : 99.8212 %
||T1||/||T2|| : 0.0423
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 | | 0.042288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008458
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8001 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 | -0.707102 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 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 0.4435906064 12.0707144222
2 0.7359426688 20.0260187160
3 0.8746379759 23.8001100061
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.492412581837378
@@ 4 2 -7.200060519462314
@@ 4 3 -7.061365212346733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4243 %
Double Excitation Contribution (+/-): 0.0023 % / 0.5734 %
||T1||/||T2|| : 13.1415
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 | | 0.997116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030476 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.042257 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.034644 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.024825 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.030319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0260 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 : 23.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9986 %
||T1||/||T2|| : 0.0038
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 | | -0.003805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000761
Printed all double excitations greater than 0.199999
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 : -7.9360031882187103
Iter. 1: Coupled cluster CCSD energy : -7.9427287624521750
Iter. 2: Coupled cluster CCSD energy : -7.9454817141679390
Iter. 3: Coupled cluster CCSD energy : -7.9455729656654821
Iter. 4: Coupled cluster CCSD energy : -7.9456168469598980
Iter. 5: Coupled cluster CCSD energy : -7.9456149641508214
Iter. 6: Coupled cluster CCSD energy : -7.9456143681957654
Iter. 7: Coupled cluster CCSD energy : -7.9456162037496654
Iter. 8: Coupled cluster CCSD energy : -7.9456165274804738
Iter. 9: Coupled cluster CCSD energy : -7.9456164503531879
Iter. 10: Coupled cluster CCSD energy : -7.9456164062868515
Iter. 11: Coupled cluster CCSD energy : -7.9456164031865422
CCSD energy converged to within 0.10D-07 is -7.945616403187
Final 2-norm of the CC vector function: 3.32276268D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9360031882
Total CCSD energy: -7.9456164032
+--------------------------------------------+
! 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 0.1412666165 3.8440601779
2 0.2464765916 6.7069692326
3 0.2809235734 7.6443192898
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.804349786675231
@@ 1 2 -7.699139811595052
@@ 1 3 -7.664692829771991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7819 %
Double Excitation Contribution : 8.2181 %
||T1||/||T2|| : 3.3419
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 | | 0.893373 |
| 1 1 | 3 2 | 12 | | -0.304646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102362 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161327 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.120696 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083115 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191606
Printed all double excitations greater than 0.057335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6730 %
Double Excitation Contribution : 7.3270 %
||T1||/||T2|| : 3.5564
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 | | 0.939420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085192 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160973 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.096755 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.106970 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2206 %
Double Excitation Contribution : 7.7794 %
||T1||/||T2|| : 3.4430
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 | | 0.326716 |
| 1 1 | 3 2 | 12 | | 0.889111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099656 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144944 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.116994 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086421 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055783
--------------------------
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 0.1283808914 3.4934217619
2 0.2222272096 6.0471099823
3 0.2801971603 7.6245525832
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.817235511757120
@@ 1 2 -7.723389193586785
@@ 1 3 -7.665419242897957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8024 %
Double Excitation Contribution (+/-): 0.0040 % / 1.1936 %
||T1||/||T2|| : 9.0829
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 | | 0.885695 |
| 1 1 | 2 2 | 11 | | -0.316129 |
| 1 1 | 3 2 | 12 | | -0.280847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053670 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.049930 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042266 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4698 %
Double Excitation Contribution (+/-): 0.0019 % / 1.5283 %
||T1||/||T2|| : 8.0220
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 | | 0.251927 |
| 1 1 | 2 2 | 11 | | 0.916905 |
| 1 1 | 3 2 | 12 | | -0.230321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073290 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044376 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046534 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9188 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0778 %
||T1||/||T2|| : 6.8592
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 | | 0.343662 |
| 1 1 | 3 2 | 12 | | 0.913721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040588 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053845 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072408 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058157 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045312 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.055991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028853
*******************************************************************************
--------------------------
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 0.1810136163 4.9256310614
2 0.2867017415 7.8015512421
3 0.4511786411 12.2771953491
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.764602786849480
@@ 2 2 -7.658914661668144
@@ 2 3 -7.494437762132177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9705 %
Double Excitation Contribution : 9.0295 %
||T1||/||T2|| : 3.1741
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 | | 0.866987 |
| 2 1 | 2 2 | 6 | | -0.394426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108886 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151929 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114084 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094898 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114393 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068183 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190757
Printed all double excitations greater than 0.060098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8322 %
Double Excitation Contribution : 8.1678 %
||T1||/||T2|| : 3.3531
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 | | 0.399389 |
| 2 1 | 2 2 | 6 | | 0.870685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077289 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107306 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131971 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.124614 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074856 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191658
Printed all double excitations greater than 0.057159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7854 %
Double Excitation Contribution : 8.2146 %
||T1||/||T2|| : 3.3427
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 | | 0.956094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095617 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159368 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115324 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113413 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057322
*******************************************************************************
--------------------------
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 0.1615278788 4.3953971701
2 0.2727120920 7.4208735129
3 0.4107919335 11.1782171336
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784088524406869
@@ 2 2 -7.672904311232060
@@ 2 3 -7.534824469658605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4477 %
Double Excitation Contribution (+/-): 0.0024 % / 1.5499 %
||T1||/||T2|| : 7.9637
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 | | 0.818513 |
| 2 1 | 2 2 | 6 | | -0.530136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042443 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062954 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045431 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041076 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.048976 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031547 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0691 %
Double Excitation Contribution (+/-): 0.0021 % / 1.9288 %
||T1||/||T2|| : 7.1266
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 | | 0.543967 |
| 2 1 | 2 2 | 6 | | 0.810404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033978 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050386 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036591 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.035924 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040718 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043231 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062071 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043480 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035383 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2349 %
Double Excitation Contribution (+/-): 0.0028 % / 1.7623 %
||T1||/||T2|| : 7.4603
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 | | 0.221581 |
| 2 1 | 3 2 | 7 | | 0.963297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027572 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056863 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068758 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050863 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037358 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026571
*******************************************************************************
--------------------------
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 0.1810136163 4.9256310614
2 0.2867017415 7.8015512421
3 0.4511786411 12.2771953491
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.764602786849482
@@ 3 2 -7.658914661668145
@@ 3 3 -7.494437762132176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9705 %
Double Excitation Contribution : 9.0295 %
||T1||/||T2|| : 3.1741
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 | | 0.866987 |
| 3 1 | 2 2 | 6 | | -0.394426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108886 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151929 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114084 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094898 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114393 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068183 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190757
Printed all double excitations greater than 0.060098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8322 %
Double Excitation Contribution : 8.1678 %
||T1||/||T2|| : 3.3531
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 | | 0.399389 |
| 3 1 | 2 2 | 6 | | 0.870685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077289 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107306 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131971 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.124614 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074856 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191658
Printed all double excitations greater than 0.057159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7854 %
Double Excitation Contribution : 8.2146 %
||T1||/||T2|| : 3.3427
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 | | 0.956094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095617 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159368 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115324 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113413 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057322
*******************************************************************************
--------------------------
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 0.1615278788 4.3953971701
2 0.2727120920 7.4208735129
3 0.4107919335 11.1782171336
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784088524406870
@@ 3 2 -7.672904311232061
@@ 3 3 -7.534824469658606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4477 %
Double Excitation Contribution (+/-): 0.0024 % / 1.5499 %
||T1||/||T2|| : 7.9637
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 | | 0.818513 |
| 3 1 | 2 2 | 6 | | -0.530136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042443 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062954 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045431 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041076 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.048976 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031547 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0691 %
Double Excitation Contribution (+/-): 0.0021 % / 1.9288 %
||T1||/||T2|| : 7.1266
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 | | 0.543967 |
| 3 1 | 2 2 | 6 | | 0.810404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033978 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050386 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036591 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.035924 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040718 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043231 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062071 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043480 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035383 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2349 %
Double Excitation Contribution (+/-): 0.0028 % / 1.7623 %
||T1||/||T2|| : 7.4603
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 | | 0.221581 |
| 3 1 | 3 2 | 7 | | 0.963297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027572 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056863 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068758 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050863 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037358 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026571
*******************************************************************************
--------------------------
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 0.4337300603 11.8023953140
2 0.6062395526 16.4966173888
3 0.7107184431 19.3396326212
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.511886342895870
@@ 4 2 -7.339376850596503
@@ 4 3 -7.234897960054072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1340 %
Double Excitation Contribution : 10.8660 %
||T1||/||T2|| : 2.8641
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 | | 0.944107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.073161 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.073161 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.095536 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067305 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067305 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104686 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147593 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117066 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090431 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.188822
Printed all double excitations greater than 0.065927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5251 %
Double Excitation Contribution : 98.4749 %
||T1||/||T2|| : 0.1244
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 | | -0.123488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.474941 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460168 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.219855 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460168 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.341271 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.219855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.024699
Printed all double excitations greater than 0.198469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3396 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 | -0.641239 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.283313 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.641239 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.283313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
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 0.4349149630 11.8346381557
2 0.5863083637 15.9542621502
3 0.7156887603 19.4748818312
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.510701440228126
@@ 4 2 -7.359308039485794
@@ 4 3 -7.229927642888301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0500 %
Double Excitation Contribution (+/-): 0.0023 % / 1.9477 %
||T1||/||T2|| : 7.0910
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 | | 0.990201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.055938 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078054 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060679 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046483 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0065 % / 99.9935 %
||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 | 0.459003 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.461821 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.234700 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.461821 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.389184 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205137 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.234701 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2260 %
Double Excitation Contribution (+/-): 0.0026 % / 99.7714 %
||T1||/||T2|| : 0.0476
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 | | -0.047538 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.639534 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279988 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.639535 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.279987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009508
Printed all double excitations greater than 0.199774
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 : -7.9456164031865422
Iter. 1: Coupled cluster CC3 energy : -7.9456485818609623
Iter. 2: Coupled cluster CC3 energy : -7.9456542996964545
Iter. 3: Coupled cluster CC3 energy : -7.9456560972472126
Iter. 4: Coupled cluster CC3 energy : -7.9456563874502164
Iter. 5: Coupled cluster CC3 energy : -7.9456563311446917
Iter. 6: Coupled cluster CC3 energy : -7.9456562522285177
Iter. 7: Coupled cluster CC3 energy : -7.9456562324488358
Iter. 8: Coupled cluster CC3 energy : -7.9456562353836393
CC3 energy converged to within 0.10D-07 is -7.945656235384
Final 2-norm of the CC vector function: 1.20540194D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9456164032
Total CC3 energy: -7.9456562354
+--------------------------------------------+
! 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= 0.280924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1411739536 3.8415386924
2 0.2464823438 6.7071257578
3 0.2809241968 7.6443362538
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.804482281764414
@@ 1 2 -7.699173891594714
@@ 1 3 -7.664732038554489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3235
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 | | 0.892787 |
| 1 1 | 3 2 | 12 | | -0.304646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121337 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6235 %
Double Excitation Contribution : 7.3765 %
||T1||/||T2|| : 3.5435
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 | | 0.939074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192482
Printed all double excitations greater than 0.054319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1533 %
Double Excitation Contribution : 7.8467 %
||T1||/||T2|| : 3.4270
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 | | 0.327038 |
| 1 1 | 3 2 | 12 | | 0.888801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100325 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145710 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.117618 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086586 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056024
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= 0.280924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141174 3.841539
2 0.246482 6.707126
3 0.280924 7.644336
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 -7.664732038557544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3235
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 | | 0.892787 |
| 1 1 | 3 2 | 12 | | -0.304646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121337 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6235 %
Double Excitation Contribution : 7.3765 %
||T1||/||T2|| : 3.5435
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 | | 0.939074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192482
Printed all double excitations greater than 0.054319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1533 %
Double Excitation Contribution : 7.8467 %
||T1||/||T2|| : 3.4270
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 | | 0.327038 |
| 1 1 | 3 2 | 12 | | 0.888801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100325 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.145710 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.117618 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.086586 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.111771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056024
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= 0.246482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141174 3.841553
2 0.246482 6.707117
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 -7.699174213887957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3235
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 | | 0.892787 |
| 1 1 | 3 2 | 12 | | -0.304646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121338 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6235 %
Double Excitation Contribution : 7.3765 %
||T1||/||T2|| : 3.5435
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 | | 0.939074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085679 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161650 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097162 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.107149 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192482
Printed all double excitations greater than 0.054319
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141176 3.841596
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.804480189483646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3235
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 | | 0.892787 |
| 1 1 | 3 2 | 12 | | -0.304646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103078 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162325 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121338 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.083185 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.109901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
--------------------------
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= 0.280197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284528124 3.4953788307
2 0.2222919006 6.0488703149
3 0.2802084045 7.6248585539
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.817203422995817
@@ 1 2 -7.723364334748966
@@ 1 3 -7.665447830875385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
||T1||/||T2|| : 9.0402
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 | | 0.885649 |
| 1 1 | 2 2 | 11 | | -0.315832 |
| 1 1 | 3 2 | 12 | | -0.281145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054007 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5402 %
||T1||/||T2|| : 7.9903
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 | | 0.251574 |
| 1 1 | 2 2 | 11 | | 0.916935 |
| 1 1 | 3 2 | 12 | | -0.230230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8995 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0970 %
||T1||/||T2|| : 6.8269
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 | | 0.343791 |
| 1 1 | 3 2 | 12 | | 0.913538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040805 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054252 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072825 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058478 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045397 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.056086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028987
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= 0.280208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128453 3.495379
2 0.222292 6.048870
3 0.280208 7.624859
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 -7.665447830550703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
||T1||/||T2|| : 9.0402
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 | | 0.885649 |
| 1 1 | 2 2 | 11 | | -0.315832 |
| 1 1 | 3 2 | 12 | | -0.281145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054007 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5402 %
||T1||/||T2|| : 7.9903
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 | | 0.251574 |
| 1 1 | 2 2 | 11 | | 0.916935 |
| 1 1 | 3 2 | 12 | | -0.230230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8995 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0970 %
||T1||/||T2|| : 6.8269
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 | | 0.343791 |
| 1 1 | 3 2 | 12 | | 0.913538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040805 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054252 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072825 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.058478 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.045397 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.056086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028987
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= 0.222292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128451 3.495330
2 0.222290 6.048831
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.723365784532593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
||T1||/||T2|| : 9.0402
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 | | 0.885650 |
| 1 1 | 2 2 | 11 | | -0.315830 |
| 1 1 | 3 2 | 12 | | -0.281145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054008 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5402 %
||T1||/||T2|| : 7.9903
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 | | 0.251569 |
| 1 1 | 2 2 | 11 | | 0.916937 |
| 1 1 | 3 2 | 12 | | -0.230228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073740 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044539 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.046597 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128448 3.495254
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.817208009182890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0041 % / 1.2047 %
||T1||/||T2|| : 9.0402
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 | | 0.885650 |
| 1 1 | 2 2 | 11 | | -0.315830 |
| 1 1 | 3 2 | 12 | | -0.281145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054008 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050226 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.042388 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.051112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021989
*******************************************************************************
--------------------------
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= 0.451179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1809746813 4.9245715860
2 0.2866563062 7.8003148833
3 0.4511832960 12.2773220167
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.764681554052083
@@ 2 2 -7.658999929217420
@@ 2 3 -7.494472939378086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8988 %
Double Excitation Contribution : 9.1012 %
||T1||/||T2|| : 3.1603
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 | | 0.866356 |
| 2 1 | 2 2 | 6 | | -0.394896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7697 %
Double Excitation Contribution : 8.2303 %
||T1||/||T2|| : 3.3392
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 | | 0.399955 |
| 2 1 | 2 2 | 6 | | 0.870064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7206 %
Double Excitation Contribution : 8.2794 %
||T1||/||T2|| : 3.3284
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 | | 0.955760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.191542
Printed all double excitations greater than 0.057548
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= 0.451183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180975 4.924572
2 0.286656 7.800315
3 0.451183 12.277322
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 -7.494472939398303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8988 %
Double Excitation Contribution : 9.1012 %
||T1||/||T2|| : 3.1603
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 | | 0.866356 |
| 2 1 | 2 2 | 6 | | -0.394896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7697 %
Double Excitation Contribution : 8.2303 %
||T1||/||T2|| : 3.3392
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 | | 0.399955 |
| 2 1 | 2 2 | 6 | | 0.870064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7206 %
Double Excitation Contribution : 8.2794 %
||T1||/||T2|| : 3.3284
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 | | 0.955760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.191542
Printed all double excitations greater than 0.057548
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= 0.286656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180977 4.924632
2 0.286658 7.800373
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.658997792578351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8988 %
Double Excitation Contribution : 9.1012 %
||T1||/||T2|| : 3.1603
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 | | 0.866364 |
| 2 1 | 2 2 | 6 | | -0.394878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109572 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152620 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114544 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094996 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114518 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068644 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7697 %
Double Excitation Contribution : 8.2303 %
||T1||/||T2|| : 3.3392
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 | | 0.399936 |
| 2 1 | 2 2 | 6 | | 0.870073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077772 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107990 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132549 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125034 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074915 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180978 4.924662
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.764678213435154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9027 %
Double Excitation Contribution : 9.0973 %
||T1||/||T2|| : 3.1611
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 | | 0.866386 |
| 2 1 | 2 2 | 6 | | -0.394879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109527 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152575 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114517 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094990 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068627 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060323
*******************************************************************************
--------------------------
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= 0.410792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615373149 4.3956539388
2 0.2727179248 7.4210322320
3 0.4107938748 11.1782699571
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784118920525647
@@ 2 2 -7.672938310609680
@@ 2 3 -7.534862360627869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818202 |
| 2 1 | 2 2 | 6 | | -0.530477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
||T1||/||T2|| : 7.0971
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 | | 0.544204 |
| 2 1 | 2 2 | 6 | | 0.810170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2161 %
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
||T1||/||T2|| : 7.4201
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 | | 0.221348 |
| 2 1 | 3 2 | 7 | | 0.963260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026712
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= 0.410794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161537 4.395654
2 0.272718 7.421032
3 0.410794 11.178270
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 -7.534862360581284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818202 |
| 2 1 | 2 2 | 6 | | -0.530477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
||T1||/||T2|| : 7.0971
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 | | 0.544204 |
| 2 1 | 2 2 | 6 | | 0.810170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2161 %
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
||T1||/||T2|| : 7.4201
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 | | 0.221348 |
| 2 1 | 3 2 | 7 | | 0.963260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026712
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= 0.272718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161535 4.395579
2 0.272715 7.420949
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.672941365736958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818211 |
| 2 1 | 2 2 | 6 | | -0.530464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
||T1||/||T2|| : 7.0971
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 | | 0.544190 |
| 2 1 | 2 2 | 6 | | 0.810179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034259 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050680 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036775 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036010 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040786 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062339 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043678 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035417 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161532 4.395522
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 -7.784123774730569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818211 |
| 2 1 | 2 2 | 6 | | -0.530464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
*******************************************************************************
--------------------------
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= 0.451179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1809746813 4.9245715860
2 0.2866563062 7.8003148833
3 0.4511832960 12.2773220167
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.764681554052084
@@ 3 2 -7.658999929217421
@@ 3 3 -7.494472939378086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8988 %
Double Excitation Contribution : 9.1012 %
||T1||/||T2|| : 3.1603
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 | | 0.866356 |
| 3 1 | 2 2 | 6 | | -0.394896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7697 %
Double Excitation Contribution : 8.2303 %
||T1||/||T2|| : 3.3392
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 | | 0.399955 |
| 3 1 | 2 2 | 6 | | 0.870064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7206 %
Double Excitation Contribution : 8.2794 %
||T1||/||T2|| : 3.3284
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 | | 0.955760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.191542
Printed all double excitations greater than 0.057548
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= 0.451183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180975 4.924572
2 0.286656 7.800315
3 0.451183 12.277322
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 -7.494472939398304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8988 %
Double Excitation Contribution : 9.1012 %
||T1||/||T2|| : 3.1603
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 | | 0.866356 |
| 3 1 | 2 2 | 6 | | -0.394896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109571 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152619 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114543 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094995 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068647 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7697 %
Double Excitation Contribution : 8.2303 %
||T1||/||T2|| : 3.3392
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 | | 0.399955 |
| 3 1 | 2 2 | 6 | | 0.870064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077776 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107989 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132548 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125032 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074914 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7206 %
Double Excitation Contribution : 8.2794 %
||T1||/||T2|| : 3.3284
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 | | 0.955760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096226 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160207 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.115855 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.113597 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.191542
Printed all double excitations greater than 0.057548
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= 0.286656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180977 4.924632
2 0.286658 7.800373
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.658997792578353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8988 %
Double Excitation Contribution : 9.1012 %
||T1||/||T2|| : 3.1603
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 | | 0.866364 |
| 3 1 | 2 2 | 6 | | -0.394878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109572 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152620 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114544 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094996 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114518 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068644 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7697 %
Double Excitation Contribution : 8.2303 %
||T1||/||T2|| : 3.3392
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 | | 0.399936 |
| 3 1 | 2 2 | 6 | | 0.870073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077772 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107990 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132549 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.125034 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.074915 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.110449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180978 4.924662
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.764678213435155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9027 %
Double Excitation Contribution : 9.0973 %
||T1||/||T2|| : 3.1611
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 | | 0.866386 |
| 3 1 | 2 2 | 6 | | -0.394879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109527 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152575 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.114517 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.094990 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.114517 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.068627 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060323
*******************************************************************************
--------------------------
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= 0.410792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615373149 4.3956539388
2 0.2727179248 7.4210322320
3 0.4107938748 11.1782699571
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784118920525646
@@ 3 2 -7.672938310609682
@@ 3 3 -7.534862360627870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818202 |
| 3 1 | 2 2 | 6 | | -0.530477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
||T1||/||T2|| : 7.0971
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 | | 0.544204 |
| 3 1 | 2 2 | 6 | | 0.810170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2161 %
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
||T1||/||T2|| : 7.4201
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 | | 0.221348 |
| 3 1 | 3 2 | 7 | | 0.963260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026712
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= 0.410794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161537 4.395654
2 0.272718 7.421032
3 0.410794 11.178270
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 -7.534862360581284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818202 |
| 3 1 | 2 2 | 6 | | -0.530477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063265 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045643 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031764 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
||T1||/||T2|| : 7.0971
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 | | 0.544204 |
| 3 1 | 2 2 | 6 | | 0.810170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034260 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050681 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036776 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036011 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040787 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062338 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043677 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035416 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2161 %
Double Excitation Contribution (+/-): 0.0029 % / 1.7810 %
||T1||/||T2|| : 7.4201
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 | | 0.221348 |
| 3 1 | 3 2 | 7 | | 0.963260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027912 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057281 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069103 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051099 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.037416 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026712
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= 0.272718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161535 4.395579
2 0.272715 7.420949
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.672941365736959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818211 |
| 3 1 | 2 2 | 6 | | -0.530464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.0022 % / 1.9445 %
||T1||/||T2|| : 7.0971
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 | | 0.544190 |
| 3 1 | 2 2 | 6 | | 0.810179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034259 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050680 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036775 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036010 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040786 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043487 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062339 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.043678 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.035417 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.043058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161532 4.395522
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 -7.784123774730569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5633 %
||T1||/||T2|| : 7.9288
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 | | 0.818211 |
| 3 1 | 2 2 | 6 | | -0.530464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042733 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063266 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045644 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.041140 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049039 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031763 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
*******************************************************************************
--------------------------
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= 0.710718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4336459848 11.8001075035
2 0.6028712463 16.4049611134
3 0.7072724171 19.2458614832
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.512010250584180
@@ 4 2 -7.342784989041284
@@ 4 3 -7.238383818267814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0115 %
Double Excitation Contribution : 10.9885 %
||T1||/||T2|| : 2.8461
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 | | 0.943457 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074314 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074314 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096492 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067861 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067861 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105105 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148089 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117290 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.188692
Printed all double excitations greater than 0.066298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5676 %
Double Excitation Contribution : 98.4324 %
||T1||/||T2|| : 0.1262
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 | | -0.125197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476743 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460603 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218198 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460603 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340229 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.025041
Printed all double excitations greater than 0.198426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2459 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 | -0.642175 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.281293 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.642175 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.281293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433646 11.800110
2 0.602874 16.405043
3 0.707276 19.245946
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.238380706415324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0115 %
Double Excitation Contribution : 10.9885 %
||T1||/||T2|| : 2.8461
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 | | 0.943458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074313 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074313 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096491 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067861 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067861 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105106 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148089 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117290 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.188692
Printed all double excitations greater than 0.066298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5675 %
Double Excitation Contribution : 98.4325 %
||T1||/||T2|| : 0.1262
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 | | -0.125195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476743 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460603 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218198 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460603 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340229 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.025040
Printed all double excitations greater than 0.198426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2459 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 | -0.642175 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.281293 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.642175 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.281293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433649 11.800183
2 0.602963 16.407464
Converged root to diff. -0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.342693002417834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0129 %
Double Excitation Contribution : 10.9871 %
||T1||/||T2|| : 2.8463
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 | | 0.943465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074285 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074285 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096469 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067852 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067852 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105116 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148096 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117298 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090453 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.188693
Printed all double excitations greater than 0.066294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5662 %
Double Excitation Contribution : 98.4338 %
||T1||/||T2|| : 0.1261
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 | | -0.125142 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.476737 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.460604 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.218221 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.460604 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.340224 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.218221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.025030
Printed all double excitations greater than 0.198428
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433653 11.800290
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.512003544835818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0172 %
Double Excitation Contribution : 10.9828 %
||T1||/||T2|| : 2.8470
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 | | 0.943488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074263 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074263 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.096452 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.067844 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.067844 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105075 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148062 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.117264 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.090451 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.113825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.188698
Printed all double excitations greater than 0.066281
*******************************************************************************
--------------------------
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= 0.715689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4349249341 11.8349094832
2 0.5829630753 15.8632322212
3 0.7122480243 19.3812546433
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.510731301325317
@@ 4 2 -7.362693160122076
@@ 4 3 -7.233408211036867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0311 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
||T1||/||T2|| : 7.0561
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 | | 0.990106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
||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 | 0.460988 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462597 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233280 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462597 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388730 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203452 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233280 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2271 %
Double Excitation Contribution (+/-): 0.0026 % / 99.7704 %
||T1||/||T2|| : 0.0477
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 | | -0.047652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.640464 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277951 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.640465 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.277951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009531
Printed all double excitations greater than 0.199773
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= 0.712248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434925 11.834907
2 0.582966 15.863314
3 0.712251 19.381339
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.233405109419905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0311 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
||T1||/||T2|| : 7.0561
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 | | 0.990106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
||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 | 0.460988 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462597 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233280 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462597 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388730 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203452 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233280 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2271 %
Double Excitation Contribution (+/-): 0.0026 % / 99.7704 %
||T1||/||T2|| : 0.0477
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 | | -0.047652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.640464 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277951 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.640465 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.277951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009530
Printed all double excitations greater than 0.199773
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= 0.582966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434921 11.834815
2 0.583075 15.866264
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= 0.583075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434921 11.834815
2 0.583074 15.866262
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 -7.362581821843905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0311 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
||T1||/||T2|| : 7.0561
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 | | 0.990106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0063 % / 99.9937 %
||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 | 0.460970 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.462589 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.233304 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.462589 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.388718 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203473 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.233304 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.434921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434918 11.834715
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.510738439987949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0311 %
Double Excitation Contribution (+/-): 0.0024 % / 1.9666 %
||T1||/||T2|| : 7.0561
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 | | 0.990106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056391 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078502 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060978 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.046565 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028064
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9069828060
Total MP2 energy: -7.9359080934
Total CC2 energy: -7.9360031882
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1496311 | 4.07167 | 32840.227 | 96.60 |
| ^1A1 | 2 | 0.2558845 | 6.96297 | 56160.159 | 97.03 |
| ^1A1 | 3 | 0.2869872 | 7.80932 | 62986.418 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1306083 | 3.55403 | 28665.198 | 99.51 |
| ^3A1 | 2 | 0.2259016 | 6.14709 | 49579.664 | 99.36 |
| ^3A1 | 3 | 0.2867231 | 7.80213 | 62928.456 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1898047 | 5.16485 | 41657.319 | 95.77 |
| ^1B1 | 2 | 0.2940917 | 8.00264 | 64545.672 | 96.35 |
| ^1B1 | 3 | 0.4612379 | 12.55092 | 101230.020 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1657579 | 4.51050 | 36379.645 | 99.49 |
| ^3B1 | 2 | 0.2782221 | 7.57081 | 61062.703 | 99.17 |
| ^3B1 | 3 | 0.4168367 | 11.34270 | 91485.087 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1898047 | 5.16485 | 41657.319 | 95.77 |
| ^1B2 | 2 | 0.2940917 | 8.00264 | 64545.672 | 96.35 |
| ^1B2 | 3 | 0.4612379 | 12.55092 | 101230.020 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1657579 | 4.51050 | 36379.645 | 99.49 |
| ^3B2 | 2 | 0.2782221 | 7.57081 | 61062.703 | 99.17 |
| ^3B2 | 3 | 0.4168367 | 11.34270 | 91485.087 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4464122 | 12.14749 | 97976.144 | 95.63 |
| ^1A2 | 2 | 0.7365115 | 20.04150 | 161645.588 | 0.18 |
| ^1A2 | 3 | 0.8746365 | 23.80007 | 191960.513 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4435906 | 12.07071 | 97356.884 | 99.42 |
| ^3A2 | 2 | 0.7359427 | 20.02602 | 161520.744 | 0.00 |
| ^3A2 | 3 | 0.8746380 | 23.80011 | 191960.846 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7863721011
2 ^1A1 -7.6801186748
3 ^1A1 -7.6490159503
1 ^3A1 -7.8053949362
2 ^3A1 -7.7101016160
3 ^3A1 -7.6492800451
1 ^1B1 -7.7461984765
2 ^1B1 -7.6419114666
3 ^1B1 -7.4747652748
1 ^3B1 -7.7702453256
2 ^3B1 -7.6577810399
3 ^3B1 -7.5191664579
1 ^1B2 -7.7461984765
2 ^1B2 -7.6419114666
3 ^1B2 -7.4747652748
1 ^3B2 -7.7702453256
2 ^3B2 -7.6577810399
3 ^3B2 -7.5191664579
1 ^1A2 -7.4895910247
2 ^1A2 -7.1994916883
3 ^1A2 -7.0613667298
1 ^3A2 -7.4924125818
2 ^3A2 -7.2000605195
3 ^3A2 -7.0613652123
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9360031882
Total CCSD energy: -7.9456164032
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1412666 | 3.84406 | 31004.438 | 91.78 |
| ^1A1 | 2 | 0.2464766 | 6.70697 | 54095.359 | 92.67 |
| ^1A1 | 3 | 0.2809236 | 7.64432 | 61655.597 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1283809 | 3.49342 | 28176.349 | 98.80 |
| ^3A1 | 2 | 0.2222272 | 6.04711 | 48773.234 | 98.47 |
| ^3A1 | 3 | 0.2801972 | 7.62455 | 61496.168 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1810136 | 4.92563 | 39727.896 | 90.97 |
| ^1B1 | 2 | 0.2867017 | 7.80155 | 62923.758 | 91.83 |
| ^1B1 | 3 | 0.4511786 | 12.27720 | 99022.265 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1615279 | 4.39540 | 35451.271 | 98.45 |
| ^3B1 | 2 | 0.2727121 | 7.42087 | 59853.385 | 98.07 |
| ^3B1 | 3 | 0.4107919 | 11.17822 | 90158.407 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1810136 | 4.92563 | 39727.896 | 90.97 |
| ^1B2 | 2 | 0.2867017 | 7.80155 | 62923.758 | 91.83 |
| ^1B2 | 3 | 0.4511786 | 12.27720 | 99022.265 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1615279 | 4.39540 | 35451.271 | 98.45 |
| ^3B2 | 2 | 0.2727121 | 7.42087 | 59853.385 | 98.07 |
| ^3B2 | 3 | 0.4107919 | 11.17822 | 90158.407 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4337301 | 11.80240 | 95192.744 | 89.13 |
| ^1A2 | 2 | 0.6062396 | 16.49662 | 133054.201 | 1.53 |
| ^1A2 | 3 | 0.7107184 | 19.33963 | 155984.667 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4349150 | 11.83464 | 95452.800 | 98.05 |
| ^3A2 | 2 | 0.5863084 | 15.95426 | 128679.811 | 0.00 |
| ^3A2 | 3 | 0.7156888 | 19.47488 | 157075.525 | 0.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8043497867
2 ^1A1 -7.6991398116
3 ^1A1 -7.6646928298
1 ^3A1 -7.8172355118
2 ^3A1 -7.7233891936
3 ^3A1 -7.6654192429
1 ^1B1 -7.7646027868
2 ^1B1 -7.6589146617
3 ^1B1 -7.4944377621
1 ^3B1 -7.7840885244
2 ^3B1 -7.6729043112
3 ^3B1 -7.5348244697
1 ^1B2 -7.7646027868
2 ^1B2 -7.6589146617
3 ^1B2 -7.4944377621
1 ^3B2 -7.7840885244
2 ^3B2 -7.6729043112
3 ^3B2 -7.5348244697
1 ^1A2 -7.5118863429
2 ^1A2 -7.3393768506
3 ^1A2 -7.2348979601
1 ^3A2 -7.5107014402
2 ^3A2 -7.3593080395
3 ^3A2 -7.2299276429
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9456164032
Total CC3 energy: -7.9456562354
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1411760 | 3.84160 | 30984.560 | 91.70 |
| ^1A1 | 2 | 0.2464820 | 6.70712 | 54096.550 | 92.62 |
| ^1A1 | 3 | 0.2809242 | 7.64434 | 61655.734 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1284482 | 3.49525 | 28191.127 | 98.79 |
| ^3A1 | 2 | 0.2222905 | 6.04883 | 48787.114 | 98.46 |
| ^3A1 | 3 | 0.2802084 | 7.62486 | 61498.636 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1809780 | 4.92466 | 39720.084 | 90.90 |
| ^1B1 | 2 | 0.2866584 | 7.80037 | 62914.255 | 91.77 |
| ^1B1 | 3 | 0.4511833 | 12.27732 | 99023.287 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1615325 | 4.39552 | 35452.277 | 98.43 |
| ^3B1 | 2 | 0.2727149 | 7.42095 | 59853.995 | 98.05 |
| ^3B1 | 3 | 0.4107939 | 11.17827 | 90158.833 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1809780 | 4.92466 | 39720.084 | 90.90 |
| ^1B2 | 2 | 0.2866584 | 7.80037 | 62914.255 | 91.77 |
| ^1B2 | 3 | 0.4511833 | 12.27732 | 99023.287 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1615325 | 4.39552 | 35452.277 | 98.43 |
| ^3B2 | 2 | 0.2727149 | 7.42095 | 59853.995 | 98.05 |
| ^3B2 | 3 | 0.4107939 | 11.17827 | 90158.833 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4336527 | 11.80029 | 95175.764 | 89.02 |
| ^1A2 | 2 | 0.6029632 | 16.40746 | 132335.132 | 1.57 |
| ^1A2 | 3 | 0.7072755 | 19.24595 | 155229.035 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4349178 | 11.83472 | 95453.422 | 98.03 |
| ^3A2 | 2 | 0.5830744 | 15.86626 | 127970.041 | 0.00 |
| ^3A2 | 3 | 0.7122511 | 19.38134 | 156321.052 | 0.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8044801895
2 ^1A1 -7.6991742139
3 ^1A1 -7.6647320386
1 ^3A1 -7.8172080092
2 ^3A1 -7.7233657845
3 ^3A1 -7.6654478306
1 ^1B1 -7.7646782134
2 ^1B1 -7.6589977926
3 ^1B1 -7.4944729394
1 ^3B1 -7.7841237747
2 ^3B1 -7.6729413657
3 ^3B1 -7.5348623606
1 ^1B2 -7.7646782134
2 ^1B2 -7.6589977926
3 ^1B2 -7.4944729394
1 ^3B2 -7.7841237747
2 ^3B2 -7.6729413657
3 ^3B2 -7.5348623606
1 ^1A2 -7.5120035448
2 ^1A2 -7.3426930024
3 ^1A2 -7.2383807064
1 ^3A2 -7.5107384400
2 ^3A2 -7.3625818218
3 ^3A2 -7.2334051094
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 191.483 29.248
Date and time (Linux) : Wed Oct 9 17:20:21 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 12 seconds
Total wall time used in DALTON: 29.30 seconds
Date and time (Linux) : Wed Oct 9 17:20:21 2019
Host name : nazare064.cluster
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