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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-10.out
Pierre-Francois Loos 1f055f22a6 data
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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 17:22:00 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
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-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 -0.12560398 Isotope 1
1 : 0.00000000 0.00000000 0.87439602 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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 -0.1256039821
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.246772 0.000000 1.000000 0.000000
IC 0.246772 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 2047960.77 MHz ( 68.312618 cm-1)
@ Nuclear repulsion energy : 3.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 0.49758407 1.26473248 4.21869344
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.07 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
-2.635787 -0.448543 -0.147613 -0.072057
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 17:22:00 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** 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 -7.14118047123 1.97D+00 -7.14D+00 2 0 0 0
Virial theorem: -V/T = 1.757804
@ MULPOP Li 0.28; H -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.26696267259 3.47D-01 -1.26D-01 2 0 0 0
Virial theorem: -V/T = 1.828172
@ MULPOP Li -0.48; H 0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.27745780533 7.34D-02 -1.05D-02 2 0 0 0
Virial theorem: -V/T = 1.835057
@ MULPOP Li -0.50; H 0.50;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.27956874134 3.74D-02 -2.11D-03 2 0 0 0
Virial theorem: -V/T = 1.836116
@ MULPOP Li -0.44; H 0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.28069475051 1.21D-02 -1.13D-03 2 0 0 0
Virial theorem: -V/T = 1.836036
@ MULPOP Li -0.38; H 0.38;
-----------------------------------------------------------------------------
@ 6 -7.28086637972 3.49D-03 -1.72D-04 2 0 0 0
Virial theorem: -V/T = 1.835884
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 7 -7.28088290367 3.61D-04 -1.65D-05 2 0 0 0
Virial theorem: -V/T = 1.835840
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 8 -7.28088298682 4.04D-05 -8.31D-08 2 0 0 0
Virial theorem: -V/T = 1.835837
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 9 -7.28088298778 5.87D-06 -9.65D-10 2 0 0 0
Virial theorem: -V/T = 1.835837
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 10 -7.28088298780 1.18D-06 -1.42D-11 2 0 0 0
Virial theorem: -V/T = 1.835837
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 11 -7.28088298780 3.50D-07 -5.63D-13 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.280882987799 3.50D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.78453885 -0.27315553 -0.00277620 0.06101438 0.09378348
0.21089041 0.23031800 0.23230578 0.35001220 0.55919804
0.64263762 0.71508844 0.74189240 0.77736147 1.03869160
1.21352337 1.72521263 2.11915405 2.46741974 3.53333421
4.42771713 4.60197264
2 B1 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299
0.75605932 0.75847947 0.88458696 1.81561303 3.46129826
4.49853985
3 B2 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299
0.75605932 0.75847947 0.88458696 1.81561303 3.46129826
4.49853985
4 A2 0.23230578 0.71508844 0.77736147 3.53333421
E(LUMO) : -0.00277620 au (symmetry 1)
- E(HOMO) : -0.27315553 au (symmetry 1)
------------------------------------------
gap : 0.27037933 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.194 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.280882987799
@ Nuclear repulsion: 3.000000000000
@ Electronic energy: -10.280882987799
@ Final gradient norm: 0.000000350304
Date and time (Linux) : Wed Oct 9 17:22:00 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.1326 0.1097 -0.1212 0.1543 -0.5254 -0.0009 0.2856
2 Li :s 0.8373 2.3086 -0.5951 0.9934 -3.6690 0.0720 1.4498
3 Li :s -0.3211 -0.4526 0.9883 5.1975 0.9909 2.8657 17.5687
4 Li :s -0.4320 -1.0509 1.3873 -1.1201 4.7830 0.3302 -1.2090
5 Li :pz 0.0695 1.8173 -0.4746 0.9170 2.9184 0.5455 -1.3817
6 Li :pz -0.0380 -0.7933 0.1697 1.5260 -1.3347 -0.5921 5.6065
7 Li :pz -0.0264 -0.7056 -0.2894 -1.9179 -1.2814 0.1396 -0.6623
8 Li :dxx -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239
9 Li :dyy -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239
10 Li :dzz -0.0244 -0.0249 -0.0066 0.2176 -0.2650 -0.0248 0.7211
11 Li :dxx -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644
12 Li :dyy -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644
13 Li :dzz -0.0184 -0.0571 -0.0504 0.0750 -0.7006 0.5853 0.3534
14 Li :fxxz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296
15 Li :fyyz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296
16 Li :fzzz -0.0025 -0.0146 0.0112 0.1392 -0.1148 0.1427 0.4713
17 H :s 0.4204 0.8751 -0.2919 0.1085 0.0423 0.4344 -0.9644
18 H :s -0.2380 -0.2874 -0.0012 1.0470 -1.7303 0.5108 3.8759
19 H :s -0.1388 -0.2919 -0.5674 -6.9211 2.2807 -4.4312 -22.1841
20 H :pz -0.0353 -0.0037 0.0143 -0.0022 0.0379 -0.0102 0.0124
21 H :pz 0.0143 0.0055 0.0395 -0.1965 0.3852 0.0374 -0.5919
22 H :dxx -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443
23 H :dyy -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443
24 H :dzz 0.0040 0.0054 -0.0057 -0.0046 -0.0158 0.0116 -0.0230
Orbital 8 9 10 11 12
1 Li :s 0.0000 -1.2292 -0.7466 -0.0059 0.0000
2 Li :s 0.0000 -5.9664 -4.8526 0.0714 0.0000
3 Li :s 0.0000 5.4607 -30.1170 1.9586 0.0000
4 Li :s -0.0000 5.8521 2.8764 -0.2209 -0.0000
5 Li :pz 0.0000 5.2320 -2.7698 3.6146 -0.0000
6 Li :pz -0.0000 -3.0583 -4.0595 -0.7458 0.0000
7 Li :pz -0.0000 -2.0131 1.8724 -1.7115 0.0000
8 Li :dxx 0.1199 -0.8399 -1.8311 -0.5660 0.6489
9 Li :dyy -0.1199 -0.8399 -1.8311 -0.5660 -0.6489
10 Li :dzz -0.0000 -0.5977 -1.4509 0.5920 0.0000
11 Li :dxx -0.5805 -1.2425 1.6307 0.1718 -0.4190
12 Li :dyy 0.5805 -1.2425 1.6307 0.1718 0.4190
13 Li :dzz -0.0000 -1.5764 -0.2116 -0.5040 0.0000
14 Li :fxxz 0.0272 -0.2780 -0.9374 -0.2381 -0.2313
15 Li :fyyz -0.0272 -0.2780 -0.9374 -0.2381 0.2313
16 Li :fzzz 0.0000 -0.3099 -1.0297 -0.2448 0.0000
17 H :s -0.0000 0.1438 0.4827 0.1501 -0.0000
18 H :s 0.0000 -4.2896 -7.6704 -0.2736 0.0000
19 H :s 0.0000 5.5446 42.7290 -1.0173 -0.0000
20 H :pz 0.0000 0.1123 0.0007 0.0294 -0.0000
21 H :pz 0.0000 0.9367 1.2675 -0.0945 -0.0000
22 H :dxx -0.0074 0.0505 0.0773 -0.0523 -0.0006
23 H :dyy 0.0074 0.0505 0.0773 -0.0523 0.0006
24 H :dzz 0.0000 -0.0380 0.0319 -0.0514 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000
2 Li :px -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000
3 Li :px 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000
4 Li :dxz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000
5 Li :dxz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 0.0000
6 Li :fxxx 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041
7 Li :fxyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124
8 Li :fxzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000
9 H :px 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000
10 H :px -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000
11 H :dxz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000
Orbital 8 9 10
1 Li :px -5.6395 -19.0867 4.1135
2 Li :px 1.3713 9.8509 -1.6048
3 Li :px 2.6171 7.3531 -1.7337
4 Li :dxz 0.2016 -2.0516 -0.0716
5 Li :dxz -0.1033 0.6557 -0.0067
6 Li :fxxx 0.4278 0.4411 -0.1917
7 Li :fxyy 0.4278 0.4411 -0.1917
8 Li :fxzz 0.5053 0.0739 -0.2933
9 H :px 0.0025 0.0150 -0.7541
10 H :px 0.0147 3.8270 0.1841
11 H :dxz -0.0273 -0.2193 0.9905
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000
2 Li :py -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000
3 Li :py 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000
4 Li :dyz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000
5 Li :dyz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 -0.0000
6 Li :fxxy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124
7 Li :fyyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041
8 Li :fyzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000
9 H :py 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000
10 H :py -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000
11 H :dyz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000
Orbital 8 9 10
1 Li :py -5.6395 -19.0867 4.1135
2 Li :py 1.3713 9.8509 -1.6048
3 Li :py 2.6171 7.3531 -1.7337
4 Li :dyz 0.2016 -2.0516 -0.0716
5 Li :dyz -0.1033 0.6557 -0.0067
6 Li :fxxy 0.4278 0.4411 -0.1917
7 Li :fyyy 0.4278 0.4411 -0.1917
8 Li :fyzz 0.5053 0.0739 -0.2933
9 H :py 0.0025 0.0150 -0.7541
10 H :py 0.0147 3.8270 0.1841
11 H :dyz -0.0273 -0.2193 0.9905
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2398 -1.2979 0.6760 -0.4422
2 Li :dxy 1.1611 0.8380 -0.3761 0.2194
3 Li :fxyz -0.0544 0.4626 0.8897 -0.1786
4 H :dxy 0.0148 0.0012 -0.0266 1.0710
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:00 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.3344341176791996
Iter. 1: Coupled cluster CC2 energy : -7.3344282863171282
Iter. 2: Coupled cluster CC2 energy : -7.3346413005814348
Iter. 3: Coupled cluster CC2 energy : -7.3346492975152726
Iter. 4: Coupled cluster CC2 energy : -7.3346400999175438
Iter. 5: Coupled cluster CC2 energy : -7.3346446660310392
Iter. 6: Coupled cluster CC2 energy : -7.3346453332378996
Iter. 7: Coupled cluster CC2 energy : -7.3346449441036761
Iter. 8: Coupled cluster CC2 energy : -7.3346449506303379
CC2 energy converged to within 0.10D-07 is -7.334644950630
Final 2-norm of the CC vector function: 3.16413070D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2808829878
Total MP2 energy: -7.3344341177
Total CC2 energy: -7.3346449506
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0698590647 1.9009618501
2 0.2041669044 5.5556640791
3 0.2112099201 5.7473142838
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.264785885931516
@@ 1 2 -7.130478046210274
@@ 1 3 -7.123435030565542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2299 %
Double Excitation Contribution : 2.7701 %
||T1||/||T2|| : 5.9245
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 | 23 | | 0.861666 |
| 1 1 | 2 2 | 24 | | -0.250810 |
| 1 1 | 3 2 | 25 | | -0.366069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.077459 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.075763 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.057784 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.037389 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.035818 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.035617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1394 %
Double Excitation Contribution : 3.8606 %
||T1||/||T2|| : 4.9903
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 | 23 | | 0.424938 |
| 1 1 | 2 2 | 24 | | 0.744698 |
| 1 1 | 3 2 | 25 | | 0.405777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.073126 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.067516 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.041856 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.041388 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.073679 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.056028 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.067568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7884 %
Double Excitation Contribution : 5.2116 %
||T1||/||T2|| : 4.2647
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 | 24 | | -0.536777 |
| 1 1 | 3 2 | 25 | | 0.779117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.077830 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.089396 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.059044 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101690 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | 0.055356 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.054676 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.067192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194719
Printed all double excitations greater than 0.045658
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0418295299 1.1382394086
2 0.1816647102 4.9433482261
3 0.2070890799 5.6351805184
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.292815420759536
@@ 1 2 -7.152980240450101
@@ 1 3 -7.127555870745324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6463 %
Double Excitation Contribution (+/-): 0.0118 % / 0.3420 %
||T1||/||T2|| : 16.7838
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 | 23 | | 0.826573 |
| 1 1 | 2 2 | 24 | | -0.366828 |
| 1 1 | 3 2 | 25 | | -0.286260 |
| 1 1 | 5 2 | 27 | | 0.200097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.016968 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.015111 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024724 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.017912 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.016835 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.021069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1558 %
Double Excitation Contribution (+/-): 0.0057 % / 0.8385 %
||T1||/||T2|| : 10.8378
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 | 23 | | 0.311081 |
| 1 1 | 2 2 | 24 | | 0.753190 |
| 1 1 | 3 2 | 25 | | -0.396758 |
| 1 1 | 5 2 | 27 | | -0.340255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056246 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.023659 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.021449 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.021534 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021772 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.024344 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.020547 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.019290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9416 %
Double Excitation Contribution (+/-): 0.0083 % / 1.0501 %
||T1||/||T2|| : 9.6688
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 | 23 | | 0.440992 |
| 1 1 | 2 2 | 24 | | 0.225408 |
| 1 1 | 3 2 | 25 | | 0.833676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044855 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031921 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024795 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.027790 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041104 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032001 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.029531 |
| 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.023253 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.021220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020575
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298257457 3.5327382460
2 0.2197429848 5.9795107871
3 0.3072001086 8.3593401848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.204819204951384
@@ 2 2 -7.114901965821966
@@ 2 3 -7.027444842018500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4658 %
Double Excitation Contribution : 4.5342 %
||T1||/||T2|| : 4.5885
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 | 12 | | 0.772582 |
| 2 1 | 2 2 | 13 | | 0.572614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093531 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075950 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070362 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.054487 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.044455 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060989 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1514 %
Double Excitation Contribution : 4.8486 %
||T1||/||T2|| : 4.4299
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 | 12 | | -0.587534 |
| 2 1 | 2 2 | 13 | | 0.738434 |
| 2 1 | 4 2 | 15 | | -0.240673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.083010 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080292 |
| 2 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.050298 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.049906 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.063299 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.046913 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.073335 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.061867 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.058408 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.049439 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.044337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6451 %
Double Excitation Contribution : 4.3549 %
||T1||/||T2|| : 4.6864
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 | 14 | | 0.971063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.080751 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083226 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065489 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.086431 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.057649 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.051386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041737
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0900737360 2.4510310366
2 0.2108104147 5.7364431899
3 0.2885649232 7.8522509941
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.244571214662628
@@ 2 2 -7.123834535928601
@@ 2 3 -7.046080027453549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6143 %
Double Excitation Contribution (+/-): 0.0080 % / 0.3777 %
||T1||/||T2|| : 16.0716
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 | 12 | | 0.650997 |
| 2 1 | 2 2 | 13 | | 0.663058 |
| 2 1 | 3 2 | 14 | | -0.241641 |
| 2 1 | 4 2 | 15 | | -0.251718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021407 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.021180 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.017273 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.018783 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014640 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.013540 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.012968 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.013146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8012 %
Double Excitation Contribution (+/-): 0.0069 % / 1.1919 %
||T1||/||T2|| : 9.0784
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 | 12 | | 0.745041 |
| 2 1 | 2 2 | 13 | | -0.584520 |
| 2 1 | 4 2 | 15 | | 0.250078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.047626 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044133 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034152 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.038245 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.025643 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023111 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028511 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.025911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1855 %
Double Excitation Contribution (+/-): 0.0072 % / 0.8073 %
||T1||/||T2|| : 11.0349
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 | 13 | | 0.303776 |
| 2 1 | 3 2 | 14 | | 0.937028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.043242 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035623 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030315 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.027127 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021702 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.021768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018050
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298257457 3.5327382460
2 0.2197429848 5.9795107871
3 0.3072001086 8.3593401848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.204819204951384
@@ 3 2 -7.114901965821953
@@ 3 3 -7.027444842018500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4658 %
Double Excitation Contribution : 4.5342 %
||T1||/||T2|| : 4.5885
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 | 12 | | 0.772582 |
| 3 1 | 2 2 | 13 | | 0.572614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.093531 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075950 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070362 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.054487 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.044455 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060989 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1514 %
Double Excitation Contribution : 4.8486 %
||T1||/||T2|| : 4.4299
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 | 12 | | -0.587534 |
| 3 1 | 2 2 | 13 | | 0.738434 |
| 3 1 | 4 2 | 15 | | -0.240673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.083010 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080292 |
| 3 1 1 1 | 3 2 1 2 | 3 24 | 509 | 0.050298 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.049906 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.063299 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.046913 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.073335 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.061867 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.058408 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.049439 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.044337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6451 %
Double Excitation Contribution : 4.3549 %
||T1||/||T2|| : 4.6864
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 | 14 | | 0.971063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.080751 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083226 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065489 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.086431 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.057649 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.051386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041737
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0900737360 2.4510310366
2 0.2108104147 5.7364431899
3 0.2885649232 7.8522509941
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.244571214662623
@@ 3 2 -7.123834535928594
@@ 3 3 -7.046080027453545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6143 %
Double Excitation Contribution (+/-): 0.0080 % / 0.3777 %
||T1||/||T2|| : 16.0716
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 | 12 | | 0.650997 |
| 3 1 | 2 2 | 13 | | 0.663058 |
| 3 1 | 3 2 | 14 | | -0.241641 |
| 3 1 | 4 2 | 15 | | -0.251718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021407 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.021180 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.017273 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.018783 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014640 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.013540 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.012968 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.013146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8012 %
Double Excitation Contribution (+/-): 0.0069 % / 1.1919 %
||T1||/||T2|| : 9.0784
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 | 12 | | 0.745041 |
| 3 1 | 2 2 | 13 | | -0.584520 |
| 3 1 | 4 2 | 15 | | 0.250078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.047626 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044133 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034152 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.038245 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.025643 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.023111 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028511 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.025911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1855 %
Double Excitation Contribution (+/-): 0.0072 % / 0.8073 %
||T1||/||T2|| : 11.0349
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 | 13 | | 0.303776 |
| 3 1 | 3 2 | 14 | | 0.937028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.043242 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035623 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030315 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.027127 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021702 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.021768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2979808625 8.1084717380
2 0.6149068535 16.7324666438
3 0.6882829868 18.7291327980
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.036664088082519
@@ 4 2 -6.719738097136832
@@ 4 3 -6.646361963865512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6275 %
Double Excitation Contribution : 5.3725 %
||T1||/||T2|| : 4.1968
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 | 5 | | 0.969046 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.050645 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103978 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.089297 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.087561 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.068866 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.056715 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.052717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1926 %
Double Excitation Contribution : 99.8074 %
||T1||/||T2|| : 0.0439
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 | 5 | | 0.042612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.998749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.008777
Printed all double excitations greater than 0.199807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0048 %
Double Excitation Contribution : 72.9952 %
||T1||/||T2|| : 0.6082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.453166 |
| 4 1 | 3 2 | 7 | | -0.237056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.587934 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.587932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.103932
Printed all double excitations greater than 0.170874
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2980802349 8.1111757978
2 0.6143215091 16.7165386124
3 0.6934744679 18.8704001861
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.036564715711511
@@ 4 2 -6.720323441536904
@@ 4 3 -6.641170482721505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2057 %
Double Excitation Contribution (+/-): 0.0069 % / 0.7873 %
||T1||/||T2|| : 11.1760
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 | 5 | | 0.990616 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.042504 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.039013 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033260 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.033690 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.023153 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.025726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7165 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 | 12 12 | (-) 254 | 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 : 18.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4195 %
Double Excitation Contribution (+/-): 0.0016 % / 78.5789 %
||T1||/||T2|| : 0.5221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.403470 |
| 4 1 | 3 2 | 7 | | -0.224839 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.626154 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.626150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.092562
Printed all double excitations greater than 0.177291
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.3346449506303379
Iter. 1: Coupled cluster CCSD energy : -7.3437351354006708
Iter. 2: Coupled cluster CCSD energy : -7.3486259615677287
Iter. 3: Coupled cluster CCSD energy : -7.3486626807723123
Iter. 4: Coupled cluster CCSD energy : -7.3487705876745295
Iter. 5: Coupled cluster CCSD energy : -7.3488580011198614
Iter. 6: Coupled cluster CCSD energy : -7.3488667674692696
Iter. 7: Coupled cluster CCSD energy : -7.3488752572087135
Iter. 8: Coupled cluster CCSD energy : -7.3488786792201521
Iter. 9: Coupled cluster CCSD energy : -7.3488785903061142
Iter. 10: Coupled cluster CCSD energy : -7.3488782900167244
Iter. 11: Coupled cluster CCSD energy : -7.3488781353008124
Iter. 12: Coupled cluster CCSD energy : -7.3488781958307321
Iter. 13: Coupled cluster CCSD energy : -7.3488782600728495
Iter. 14: Coupled cluster CCSD energy : -7.3488782952482135
Iter. 15: Coupled cluster CCSD energy : -7.3488782884612176
CCSD energy converged to within 0.10D-07 is -7.348878288461
Final 2-norm of the CC vector function: 3.91629368D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3346449506
Total CCSD energy: -7.3488782885
+--------------------------------------------+
! 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: 1576
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 0.0645548984 1.7566281423
2 0.1994258756 5.4266541220
3 0.2029945279 5.5237620903
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.284323390087623
@@ 1 2 -7.149452412873132
@@ 1 3 -7.145883760593926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9009 %
Double Excitation Contribution : 10.0991 %
||T1||/||T2|| : 2.9836
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 | 23 | | 0.831575 |
| 1 1 | 2 2 | 24 | | -0.243672 |
| 1 1 | 3 2 | 25 | | -0.344702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.146109 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154520 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.123325 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.097810 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.086074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.189632
Printed all double excitations greater than 0.063558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4214 %
Double Excitation Contribution : 10.5786 %
||T1||/||T2|| : 2.9074
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 | 23 | | 0.315142 |
| 1 1 | 2 2 | 24 | | 0.861706 |
| 1 1 | 5 2 | 27 | | -0.189904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.078428 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.103615 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.141554 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.118590 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.159907 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.094496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.189126
Printed all double excitations greater than 0.065049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7172 %
Double Excitation Contribution : 13.2828 %
||T1||/||T2|| : 2.5551
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 | 23 | | 0.295475 |
| 1 1 | 3 2 | 25 | | 0.844313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.082357 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.122034 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.154607 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.078480 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.126052 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.111429 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.119191 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.094247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.186244
Printed all double excitations greater than 0.072891
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.0452366728 1.2309524831
2 0.1777503551 4.8368332053
3 0.2017161177 5.4889747802
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.303641615691057
@@ 1 2 -7.171127933391449
@@ 1 3 -7.147162170755361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1114 %
Double Excitation Contribution (+/-): 0.0137 % / 0.8749 %
||T1||/||T2|| : 10.5608
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 | 23 | | 0.832864 |
| 1 1 | 2 2 | 24 | | -0.352379 |
| 1 1 | 3 2 | 25 | | -0.294687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.028793 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.020233 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038336 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.034350 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024883 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0453 %
Double Excitation Contribution (+/-): 0.0045 % / 2.9502 %
||T1||/||T2|| : 5.7310
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 | 23 | | 0.265415 |
| 1 1 | 2 2 | 24 | | 0.768017 |
| 1 1 | 3 2 | 25 | | -0.381577 |
| 1 1 | 5 2 | 27 | | -0.341160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.102526 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040022 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.055363 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039180 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.041768 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.036874 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040154 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.036357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7336 %
Double Excitation Contribution (+/-): 0.0073 % / 3.2591 %
||T1||/||T2|| : 5.4420
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 | 23 | | 0.435647 |
| 1 1 | 2 2 | 24 | | 0.220748 |
| 1 1 | 3 2 | 25 | | 0.824949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.063377 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.082260 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040442 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.051738 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.063841 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.055771 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.057501 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.044962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036146
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1208674672 3.2889710876
2 0.2143821431 5.8336348637
3 0.2971942181 8.0870660526
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.228010821292331
@@ 2 2 -7.134496145357953
@@ 2 3 -7.051684070399923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0491 %
Double Excitation Contribution : 13.9509 %
||T1||/||T2|| : 2.4835
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 | 12 | | 0.729380 |
| 2 1 | 2 2 | 13 | | 0.548617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.163940 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.127215 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111418 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.110256 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.089526 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.130397 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093210 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.185525
Printed all double excitations greater than 0.074702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3400 %
Double Excitation Contribution : 12.6600 %
||T1||/||T2|| : 2.6266
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 | 12 | | -0.569620 |
| 2 1 | 2 2 | 13 | | 0.703754 |
| 2 1 | 4 2 | 15 | | -0.225763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118267 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.107551 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.080213 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109083 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.146701 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.106934 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.101171 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.092030 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.082903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.186912
Printed all double excitations greater than 0.071162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8038 %
Double Excitation Contribution : 14.1962 %
||T1||/||T2|| : 2.4585
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 | 14 | | 0.913333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.190641 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.166075 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.129340 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.168917 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.112682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.185261
Printed all double excitations greater than 0.075356
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.0907571172 2.4696267858
2 0.2056034488 5.5947544403
3 0.2815728933 7.6619881832
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.258121171266314
@@ 2 2 -7.143274839657997
@@ 2 3 -7.067305395141216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2776 %
Double Excitation Contribution (+/-): 0.0087 % / 1.7137 %
||T1||/||T2|| : 7.5538
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 | 12 | | 0.661999 |
| 2 1 | 2 2 | 13 | | 0.651495 |
| 2 1 | 3 2 | 14 | | -0.232443 |
| 2 1 | 4 2 | 15 | | -0.237500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.053831 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044701 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036695 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.040779 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030840 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.043797 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035615 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029212 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.029587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6275 %
Double Excitation Contribution (+/-): 0.0058 % / 3.3667 %
||T1||/||T2|| : 5.3527
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 | 12 | | 0.709212 |
| 2 1 | 2 2 | 13 | | -0.607121 |
| 2 1 | 4 2 | 15 | | 0.257886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.084919 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.069404 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.057881 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068958 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050681 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047564 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196599
Printed all double excitations greater than 0.036729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6187 %
Double Excitation Contribution (+/-): 0.0060 % / 3.3753 %
||T1||/||T2|| : 5.3455
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 | 13 | | 0.279674 |
| 2 1 | 3 2 | 14 | | 0.930684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.105705 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.075893 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.060889 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.064253 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.050167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196590
Printed all double excitations greater than 0.036776
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1208674672 3.2889710876
2 0.2143821431 5.8336348637
3 0.2971942181 8.0870660526
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.228010821292333
@@ 3 2 -7.134496145357948
@@ 3 3 -7.051684070399926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0491 %
Double Excitation Contribution : 13.9509 %
||T1||/||T2|| : 2.4835
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 | 12 | | 0.729380 |
| 3 1 | 2 2 | 13 | | 0.548617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.163940 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.127215 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111418 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.110256 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.089526 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.130397 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093210 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.185525
Printed all double excitations greater than 0.074702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3400 %
Double Excitation Contribution : 12.6600 %
||T1||/||T2|| : 2.6266
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 | 12 | | -0.569620 |
| 3 1 | 2 2 | 13 | | 0.703754 |
| 3 1 | 4 2 | 15 | | -0.225763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.118267 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.107551 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.080213 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109083 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.146701 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.106934 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.101171 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.092030 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.082903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.186912
Printed all double excitations greater than 0.071162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8038 %
Double Excitation Contribution : 14.1962 %
||T1||/||T2|| : 2.4585
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 | 14 | | 0.913333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.190641 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.166075 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.129340 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.168917 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.112682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.185261
Printed all double excitations greater than 0.075356
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.0907571172 2.4696267858
2 0.2056034488 5.5947544403
3 0.2815728933 7.6619881832
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.258121171266315
@@ 3 2 -7.143274839657993
@@ 3 3 -7.067305395141219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2776 %
Double Excitation Contribution (+/-): 0.0087 % / 1.7137 %
||T1||/||T2|| : 7.5538
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 | 12 | | 0.661999 |
| 3 1 | 2 2 | 13 | | 0.651495 |
| 3 1 | 3 2 | 14 | | -0.232443 |
| 3 1 | 4 2 | 15 | | -0.237500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.053831 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044701 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.036695 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.040779 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030840 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.043797 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035615 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029212 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.029587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6275 %
Double Excitation Contribution (+/-): 0.0058 % / 3.3667 %
||T1||/||T2|| : 5.3527
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 | 12 | | 0.709212 |
| 3 1 | 2 2 | 13 | | -0.607121 |
| 3 1 | 4 2 | 15 | | 0.257886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.084919 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.069404 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.057881 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068958 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050681 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047564 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196599
Printed all double excitations greater than 0.036729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6187 %
Double Excitation Contribution (+/-): 0.0060 % / 3.3753 %
||T1||/||T2|| : 5.3455
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 | 13 | | 0.279674 |
| 3 1 | 3 2 | 14 | | 0.930684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.105705 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.075893 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.060889 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.064253 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.050167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196590
Printed all double excitations greater than 0.036776
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.2853770754 7.7655052426
2 0.3727453543 10.1429170484
3 0.5085576488 13.8385575731
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.063501213092612
@@ 4 2 -6.976132934157993
@@ 4 3 -6.840320639708994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8566 %
Double Excitation Contribution : 18.1434 %
||T1||/||T2|| : 2.1241
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 | 5 | | 0.898960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.102834 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.102834 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.126074 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.169030 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.140737 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117177 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.131373 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.098072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.180949
Printed all double excitations greater than 0.085190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6701 %
Double Excitation Contribution : 94.3299 %
||T1||/||T2|| : 0.2452
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 | 5 | | 0.218063 |
| 4 1 | 2 2 | 6 | | 0.057580 |
| 4 1 | 3 2 | 7 | | -0.075796 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.306153 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371606 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371606 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.406767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7694
Printed all single excitations greater than 0.047624
Printed all double excitations greater than 0.194247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1279 %
Double Excitation Contribution : 98.8721 %
||T1||/||T2|| : 0.1068
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 | 5 | | 0.028474 |
| 4 1 | 2 2 | 6 | | 0.071951 |
| 4 1 | 3 2 | 7 | | -0.072462 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485690 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.204291 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.204295 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.520738 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.267140 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.267140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8628
Printed all single excitations greater than 0.021240
Printed all double excitations greater than 0.198869
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2895205493 7.8782549050
2 0.3562145454 9.6930908550
3 0.4899722911 13.3328242641
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.059357739112518
@@ 4 2 -6.992663743101343
@@ 4 3 -6.858905997408812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6671 %
Double Excitation Contribution (+/-): 0.0056 % / 3.3273 %
||T1||/||T2|| : 5.3855
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 | 5 | | 0.978272 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.098336 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.080114 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.066871 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.074034 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.057043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196639
Printed all double excitations greater than 0.036512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0208 % / 99.9792 %
||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 | 12 12 | (-) 254 | -0.311531 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387078 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.202356 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387078 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.444129 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.212153 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.212153 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.202356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8751
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 : 13.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3955 %
Double Excitation Contribution (+/-): 0.0102 % / 99.5943 %
||T1||/||T2|| : 0.0630
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 | 5 | | -0.026141 |
| 4 1 | 2 2 | 6 | | 0.050401 |
| 4 1 | 3 2 | 7 | | -0.026879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520105 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.209818 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.371057 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520105 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.209818 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.371057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.012578
Printed all double excitations greater than 0.199604
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.3488782884612176
Iter. 1: Coupled cluster CC3 energy : -7.3492422941523774
Iter. 2: Coupled cluster CC3 energy : -7.3493464215896047
Iter. 3: Coupled cluster CC3 energy : -7.3493975218516701
Iter. 4: Coupled cluster CC3 energy : -7.3494060618503578
Iter. 5: Coupled cluster CC3 energy : -7.3494039758858030
Iter. 6: Coupled cluster CC3 energy : -7.3494036026155403
Iter. 7: Coupled cluster CC3 energy : -7.3494044543688677
Iter. 8: Coupled cluster CC3 energy : -7.3494046548520950
Iter. 9: Coupled cluster CC3 energy : -7.3494046912029454
Iter. 10: Coupled cluster CC3 energy : -7.3494047233391173
Iter. 11: Coupled cluster CC3 energy : -7.3494047497623107
Iter. 12: Coupled cluster CC3 energy : -7.3494047620420071
Iter. 13: Coupled cluster CC3 energy : -7.3494047628094572
CC3 energy converged to within 0.10D-07 is -7.349404762809
Final 2-norm of the CC vector function: 1.20010431D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3488782885
Total CC3 energy: -7.3494047628
+--------------------------------------------+
! 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: 1576
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= 0.202995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0633463372 1.7237415204
2 0.1982600668 5.3949308506
3 0.2018322765 5.4921356207
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.286058425588426
@@ 1 2 -7.151144696032433
@@ 1 3 -7.147572486349913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1307 %
Double Excitation Contribution : 10.8693 %
||T1||/||T2|| : 2.8636
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 | 23 | | 0.828399 |
| 1 1 | 2 2 | 24 | | -0.243417 |
| 1 1 | 3 2 | 25 | | -0.341822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153227 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161325 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127750 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101411 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.188818
Printed all double excitations greater than 0.065937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5955 %
Double Excitation Contribution : 11.4045 %
||T1||/||T2|| : 2.7872
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 | 23 | | 0.297370 |
| 1 1 | 2 2 | 24 | | 0.868141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.076605 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.116723 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.148815 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.122973 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.167681 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.097627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188250
Printed all double excitations greater than 0.067541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1584 %
Double Excitation Contribution : 13.8416 %
||T1||/||T2|| : 2.4949
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 | 23 | | 0.304592 |
| 1 1 | 3 2 | 25 | | 0.844220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089472 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.121895 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.159607 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.082954 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.129196 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.114237 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.121089 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.185643
Printed all double excitations greater than 0.074409
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= 0.201832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063347 1.723748
2 0.198260 5.394937
3 0.201833 5.492142
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 -7.147572242818423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1307 %
Double Excitation Contribution : 10.8693 %
||T1||/||T2|| : 2.8636
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 | 23 | | 0.828399 |
| 1 1 | 2 2 | 24 | | -0.243416 |
| 1 1 | 3 2 | 25 | | -0.341822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153227 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161325 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127750 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101411 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.188818
Printed all double excitations greater than 0.065937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5955 %
Double Excitation Contribution : 11.4045 %
||T1||/||T2|| : 2.7872
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 | 23 | | 0.297374 |
| 1 1 | 2 2 | 24 | | 0.868139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.076606 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.116722 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.148814 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.122972 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.167680 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.097627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188250
Printed all double excitations greater than 0.067541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1583 %
Double Excitation Contribution : 13.8417 %
||T1||/||T2|| : 2.4949
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 | 23 | | 0.304590 |
| 1 1 | 3 2 | 25 | | 0.844219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.089472 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.121896 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.159607 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.082954 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.129195 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.114237 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.121089 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.185643
Printed all double excitations greater than 0.074409
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= 0.198260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063347 1.723769
2 0.198261 5.394955
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.151143804450361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1307 %
Double Excitation Contribution : 10.8693 %
||T1||/||T2|| : 2.8636
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 | 23 | | 0.828399 |
| 1 1 | 2 2 | 24 | | -0.243416 |
| 1 1 | 3 2 | 25 | | -0.341822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153227 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161324 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127750 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101411 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.188818
Printed all double excitations greater than 0.065937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5955 %
Double Excitation Contribution : 11.4045 %
||T1||/||T2|| : 2.7872
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 | 23 | | 0.297373 |
| 1 1 | 2 2 | 24 | | 0.868139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.076606 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.116722 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.148814 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.122972 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.167680 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.097627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188250
Printed all double excitations greater than 0.067541
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063382 1.724710
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.286022827947748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1423 %
Double Excitation Contribution : 10.8577 %
||T1||/||T2|| : 2.8653
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 | 23 | | 0.828457 |
| 1 1 | 2 2 | 24 | | -0.243420 |
| 1 1 | 3 2 | 25 | | -0.341851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.153099 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.161221 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127704 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.101371 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.088258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.188830
Printed all double excitations greater than 0.065902
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.201716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0451849833 1.2295459405
2 0.1768499295 4.8123313778
3 0.2006668591 5.4604230002
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.304219779531923
@@ 1 2 -7.172554833357801
@@ 1 3 -7.148737903746645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.0142 % / 0.9130 %
||T1||/||T2|| : 10.3368
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 | 23 | | 0.833253 |
| 1 1 | 2 2 | 24 | | -0.351205 |
| 1 1 | 3 2 | 25 | | -0.295360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8298 %
Double Excitation Contribution (+/-): 0.0046 % / 3.1656 %
||T1||/||T2|| : 5.5267
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 | 23 | | 0.262054 |
| 1 1 | 2 2 | 24 | | 0.769624 |
| 1 1 | 3 2 | 25 | | -0.378736 |
| 1 1 | 5 2 | 27 | | -0.340890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.107231 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041543 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.057629 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041692 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.043076 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.037748 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040944 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5016 %
Double Excitation Contribution (+/-): 0.0076 % / 3.4908 %
||T1||/||T2|| : 5.2521
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 | 23 | | 0.434435 |
| 1 1 | 2 2 | 24 | | 0.220091 |
| 1 1 | 3 2 | 25 | | 0.824521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065562 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.087204 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.041517 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.053386 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.066189 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.057429 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059206 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.045826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
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= 0.200667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045185 1.229546
2 0.176850 4.812334
3 0.200667 5.460425
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 -7.148737818976868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.0142 % / 0.9130 %
||T1||/||T2|| : 10.3368
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 | 23 | | 0.833253 |
| 1 1 | 2 2 | 24 | | -0.351205 |
| 1 1 | 3 2 | 25 | | -0.295360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8298 %
Double Excitation Contribution (+/-): 0.0046 % / 3.1656 %
||T1||/||T2|| : 5.5267
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 | 23 | | 0.262054 |
| 1 1 | 2 2 | 24 | | 0.769624 |
| 1 1 | 3 2 | 25 | | -0.378736 |
| 1 1 | 5 2 | 27 | | -0.340890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.107231 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041543 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.057629 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041692 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.043076 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.037748 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040944 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5016 %
Double Excitation Contribution (+/-): 0.0076 % / 3.4908 %
||T1||/||T2|| : 5.2521
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 | 23 | | 0.434435 |
| 1 1 | 2 2 | 24 | | 0.220091 |
| 1 1 | 3 2 | 25 | | 0.824521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.065562 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.087204 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.041517 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.053386 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.066189 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.057429 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059206 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.045826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
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= 0.176850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045185 1.229550
2 0.176852 4.812386
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.172552820755779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.0142 % / 0.9130 %
||T1||/||T2|| : 10.3368
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 | 23 | | 0.833252 |
| 1 1 | 2 2 | 24 | | -0.351207 |
| 1 1 | 3 2 | 25 | | -0.295359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8298 %
Double Excitation Contribution (+/-): 0.0046 % / 3.1656 %
||T1||/||T2|| : 5.5266
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 | 23 | | 0.262055 |
| 1 1 | 2 2 | 24 | | 0.769623 |
| 1 1 | 3 2 | 25 | | -0.378736 |
| 1 1 | 5 2 | 27 | | -0.340890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.107231 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041543 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.057629 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.041692 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.043076 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.037748 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.040944 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035610
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045186 1.229570
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.304218905392652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.0142 % / 0.9130 %
||T1||/||T2|| : 10.3368
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 | 23 | | 0.833252 |
| 1 1 | 2 2 | 24 | | -0.351207 |
| 1 1 | 3 2 | 25 | | -0.295359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029737 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.021027 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.039238 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.035070 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025536 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.297194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195022573 3.2518218384
2 0.2132338680 5.8023887094
3 0.2959182165 8.0523442840
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.229902505470443
@@ 2 2 -7.136170894784881
@@ 2 3 -7.053486546304303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1325 %
Double Excitation Contribution : 14.8675 %
||T1||/||T2|| : 2.3929
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 | 12 | | 0.725264 |
| 2 1 | 2 2 | 13 | | 0.545900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184535
Printed all double excitations greater than 0.077117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5347 %
Double Excitation Contribution : 13.4653 %
||T1||/||T2|| : 2.5351
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 | 12 | | -0.567830 |
| 2 1 | 2 2 | 13 | | 0.699943 |
| 2 1 | 4 2 | 15 | | -0.224289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186048
Printed all double excitations greater than 0.073390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7484 %
Double Excitation Contribution : 15.2516 %
||T1||/||T2|| : 2.3573
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 | 14 | | 0.906724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078107
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= 0.295918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119503 3.251831
2 0.213234 5.802397
3 0.295919 8.052353
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 -7.053486233665377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1325 %
Double Excitation Contribution : 14.8675 %
||T1||/||T2|| : 2.3929
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 | 12 | | 0.725264 |
| 2 1 | 2 2 | 13 | | 0.545900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184535
Printed all double excitations greater than 0.077117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5347 %
Double Excitation Contribution : 13.4653 %
||T1||/||T2|| : 2.5351
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 | 12 | | -0.567830 |
| 2 1 | 2 2 | 13 | | 0.699943 |
| 2 1 | 4 2 | 15 | | -0.224289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186048
Printed all double excitations greater than 0.073390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7483 %
Double Excitation Contribution : 15.2517 %
||T1||/||T2|| : 2.3573
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 | 14 | | 0.906724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078107
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= 0.213234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119524 3.252427
2 0.213253 5.802914
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.136151577611087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1406 %
Double Excitation Contribution : 14.8594 %
||T1||/||T2|| : 2.3937
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 | 12 | | 0.725306 |
| 2 1 | 2 2 | 13 | | 0.545918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184543
Printed all double excitations greater than 0.077096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5347 %
Double Excitation Contribution : 13.4653 %
||T1||/||T2|| : 2.5351
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 | 12 | | -0.567822 |
| 2 1 | 2 2 | 13 | | 0.699948 |
| 2 1 | 4 2 | 15 | | -0.224290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122530 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110532 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082059 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111615 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154636 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111029 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103723 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186048
Printed all double excitations greater than 0.073390
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119549 3.253097
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.229855631494670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1406 %
Double Excitation Contribution : 14.8594 %
||T1||/||T2|| : 2.3937
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 | 12 | | 0.725306 |
| 2 1 | 2 2 | 13 | | 0.545918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184543
Printed all double excitations greater than 0.077096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.281573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0902812175 2.4566768968
2 0.2045472744 5.5660144720
3 0.2805073667 7.6329937287
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.259123545291534
@@ 2 2 -7.144857488439677
@@ 2 3 -7.068897396121116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662708 |
| 2 1 | 2 2 | 13 | | 0.650304 |
| 2 1 | 3 2 | 14 | | -0.231869 |
| 2 1 | 4 2 | 15 | | -0.236473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4042 %
Double Excitation Contribution (+/-): 0.0060 % / 3.5898 %
||T1||/||T2|| : 5.1779
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 | 12 | | 0.705417 |
| 2 1 | 2 2 | 13 | | -0.609487 |
| 2 1 | 4 2 | 15 | | 0.258450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1922 %
Double Excitation Contribution (+/-): 0.0063 % / 3.8015 %
||T1||/||T2|| : 5.0261
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 | 13 | | 0.279547 |
| 2 1 | 3 2 | 14 | | 0.928038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039027
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= 0.280507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090281 2.456679
2 0.204547 5.566017
3 0.280507 7.632996
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 -7.068897304636851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662708 |
| 2 1 | 2 2 | 13 | | 0.650304 |
| 2 1 | 3 2 | 14 | | -0.231869 |
| 2 1 | 4 2 | 15 | | -0.236473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4042 %
Double Excitation Contribution (+/-): 0.0060 % / 3.5898 %
||T1||/||T2|| : 5.1779
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 | 12 | | 0.705417 |
| 2 1 | 2 2 | 13 | | -0.609487 |
| 2 1 | 4 2 | 15 | | 0.258450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1922 %
Double Excitation Contribution (+/-): 0.0063 % / 3.8015 %
||T1||/||T2|| : 5.0261
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 | 13 | | 0.279547 |
| 2 1 | 3 2 | 14 | | 0.928038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039027
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= 0.204547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090286 2.456800
2 0.204554 5.566199
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.144850690769307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662702 |
| 2 1 | 2 2 | 13 | | 0.650309 |
| 2 1 | 3 2 | 14 | | -0.231870 |
| 2 1 | 4 2 | 15 | | -0.236475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4042 %
Double Excitation Contribution (+/-): 0.0060 % / 3.5898 %
||T1||/||T2|| : 5.1779
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 | 12 | | 0.705426 |
| 2 1 | 2 2 | 13 | | -0.609478 |
| 2 1 | 4 2 | 15 | | 0.258447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089208 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071932 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059476 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070912 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051652 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049499 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.090286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090292 2.456978
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.259112478624305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662702 |
| 2 1 | 2 2 | 13 | | 0.650309 |
| 2 1 | 3 2 | 14 | | -0.231870 |
| 2 1 | 4 2 | 15 | | -0.236475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.297194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195022573 3.2518218384
2 0.2132338680 5.8023887094
3 0.2959182165 8.0523442840
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.229902505470446
@@ 3 2 -7.136170894784882
@@ 3 3 -7.053486546304304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1325 %
Double Excitation Contribution : 14.8675 %
||T1||/||T2|| : 2.3929
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 | 12 | | 0.725264 |
| 3 1 | 2 2 | 13 | | 0.545900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184535
Printed all double excitations greater than 0.077117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5347 %
Double Excitation Contribution : 13.4653 %
||T1||/||T2|| : 2.5351
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 | 12 | | -0.567830 |
| 3 1 | 2 2 | 13 | | 0.699943 |
| 3 1 | 4 2 | 15 | | -0.224289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186048
Printed all double excitations greater than 0.073390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7484 %
Double Excitation Contribution : 15.2516 %
||T1||/||T2|| : 2.3573
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 | 14 | | 0.906724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078107
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= 0.295918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119503 3.251831
2 0.213234 5.802397
3 0.295919 8.052353
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 -7.053486233665377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1325 %
Double Excitation Contribution : 14.8675 %
||T1||/||T2|| : 2.3929
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 | 12 | | 0.725264 |
| 3 1 | 2 2 | 13 | | 0.545900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171316 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131400 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113810 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113084 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090760 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136920 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096829 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184535
Printed all double excitations greater than 0.077117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5347 %
Double Excitation Contribution : 13.4653 %
||T1||/||T2|| : 2.5351
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 | 12 | | -0.567830 |
| 3 1 | 2 2 | 13 | | 0.699943 |
| 3 1 | 4 2 | 15 | | -0.224289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122532 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110533 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082060 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111616 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154634 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111028 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103722 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186048
Printed all double excitations greater than 0.073390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7483 %
Double Excitation Contribution : 15.2517 %
||T1||/||T2|| : 2.3573
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 | 14 | | 0.906724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.202965 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.172918 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.132890 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.173599 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.114601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078107
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= 0.213234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119524 3.252427
2 0.213253 5.802914
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.136151577611087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1406 %
Double Excitation Contribution : 14.8594 %
||T1||/||T2|| : 2.3937
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 | 12 | | 0.725306 |
| 3 1 | 2 2 | 13 | | 0.545918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184543
Printed all double excitations greater than 0.077096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5347 %
Double Excitation Contribution : 13.4653 %
||T1||/||T2|| : 2.5351
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 | 12 | | -0.567822 |
| 3 1 | 2 2 | 13 | | 0.699948 |
| 3 1 | 4 2 | 15 | | -0.224290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.122530 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.110532 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.082059 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.111615 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.154636 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111029 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.103723 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.094547 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.084074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.186048
Printed all double excitations greater than 0.073390
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119549 3.253097
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.229855631494670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1406 %
Double Excitation Contribution : 14.8594 %
||T1||/||T2|| : 2.3937
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 | 12 | | 0.725306 |
| 3 1 | 2 2 | 13 | | 0.545918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.171247 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.131359 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.113783 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.113069 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.090753 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.136859 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096801 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184543
Printed all double excitations greater than 0.077096
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.281573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0902812175 2.4566768968
2 0.2045472744 5.5660144720
3 0.2805073667 7.6329937287
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.259123545291534
@@ 3 2 -7.144857488439678
@@ 3 3 -7.068897396121116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662708 |
| 3 1 | 2 2 | 13 | | 0.650304 |
| 3 1 | 3 2 | 14 | | -0.231869 |
| 3 1 | 4 2 | 15 | | -0.236473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4042 %
Double Excitation Contribution (+/-): 0.0060 % / 3.5898 %
||T1||/||T2|| : 5.1779
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 | 12 | | 0.705417 |
| 3 1 | 2 2 | 13 | | -0.609487 |
| 3 1 | 4 2 | 15 | | 0.258450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1922 %
Double Excitation Contribution (+/-): 0.0063 % / 3.8015 %
||T1||/||T2|| : 5.0261
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 | 13 | | 0.279547 |
| 3 1 | 3 2 | 14 | | 0.928038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039027
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= 0.280507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090281 2.456679
2 0.204547 5.566017
3 0.280507 7.632996
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 -7.068897304636851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662708 |
| 3 1 | 2 2 | 13 | | 0.650304 |
| 3 1 | 3 2 | 14 | | -0.231869 |
| 3 1 | 4 2 | 15 | | -0.236473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057024 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046676 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042151 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4042 %
Double Excitation Contribution (+/-): 0.0060 % / 3.5898 %
||T1||/||T2|| : 5.1779
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 | 12 | | 0.705417 |
| 3 1 | 2 2 | 13 | | -0.609487 |
| 3 1 | 4 2 | 15 | | 0.258450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089207 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071931 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059475 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070911 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051651 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049500 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1922 %
Double Excitation Contribution (+/-): 0.0063 % / 3.8015 %
||T1||/||T2|| : 5.0261
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 | 13 | | 0.279547 |
| 3 1 | 3 2 | 14 | | 0.928038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.115151 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.080627 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.063570 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.067333 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039027
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= 0.204547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090286 2.456800
2 0.204554 5.566199
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.144850690769307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662702 |
| 3 1 | 2 2 | 13 | | 0.650309 |
| 3 1 | 3 2 | 14 | | -0.231870 |
| 3 1 | 4 2 | 15 | | -0.236475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4042 %
Double Excitation Contribution (+/-): 0.0060 % / 3.5898 %
||T1||/||T2|| : 5.1779
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 | 12 | | 0.705426 |
| 3 1 | 2 2 | 13 | | -0.609478 |
| 3 1 | 4 2 | 15 | | 0.258447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.089208 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.071932 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.059476 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.070912 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051652 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049499 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.041779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.090286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090292 2.456978
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.259112478624306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.0090 % / 1.8565 %
||T1||/||T2|| : 7.2529
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 | 12 | | 0.662702 |
| 3 1 | 2 2 | 13 | | 0.650309 |
| 3 1 | 3 2 | 14 | | -0.231870 |
| 3 1 | 4 2 | 15 | | -0.236475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057023 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046675 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037973 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042150 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.031592 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.046709 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037344 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030292 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027317
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.508558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2836484834 7.7184678631
2 0.3620082046 9.8507443432
3 0.4976106835 13.5406754964
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.065756279382179
@@ 4 2 -6.987396558185333
@@ 4 3 -6.851794079284079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1306 %
Double Excitation Contribution : 19.8694 %
||T1||/||T2|| : 2.0082
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 | 5 | | 0.889131 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.113228 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.113228 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137908 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172564 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142558 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116961 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132524 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.179031
Printed all double excitations greater than 0.089150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4129 %
Double Excitation Contribution : 93.5871 %
||T1||/||T2|| : 0.2618
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 | 5 | | 0.237207 |
| 4 1 | 2 2 | 6 | | 0.053437 |
| 4 1 | 3 2 | 7 | | -0.070149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.304603 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.369905 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.193600 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.369905 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.404856 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.193600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8181
Printed all single excitations greater than 0.050647
Printed all double excitations greater than 0.193481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0007 %
Double Excitation Contribution : 98.9993 %
||T1||/||T2|| : 0.1005
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 | 5 | | 0.027371 |
| 4 1 | 2 2 | 6 | | 0.067619 |
| 4 1 | 3 2 | 7 | | -0.068167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485596 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.204136 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.204142 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.523432 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.268710 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.268710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8646
Printed all single excitations greater than 0.020006
Printed all double excitations greater than 0.198997
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= 0.497611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283652 7.718576
2 0.362031 9.851372
3 0.497635 13.541326
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.851770186706466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1331 %
Double Excitation Contribution : 19.8669 %
||T1||/||T2|| : 2.0084
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 | 5 | | 0.889147 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.113203 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.113203 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137881 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172576 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142566 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116968 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132530 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.179034
Printed all double excitations greater than 0.089145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4105 %
Double Excitation Contribution : 93.5895 %
||T1||/||T2|| : 0.2617
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 | 5 | | 0.237155 |
| 4 1 | 2 2 | 6 | | 0.053443 |
| 4 1 | 3 2 | 7 | | -0.070154 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.304605 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.369911 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.193601 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.369910 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.404869 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.193601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8181
Printed all single excitations greater than 0.050638
Printed all double excitations greater than 0.193483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0009 %
Double Excitation Contribution : 98.9991 %
||T1||/||T2|| : 0.1005
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 | 5 | | 0.027371 |
| 4 1 | 2 2 | 6 | | 0.067631 |
| 4 1 | 3 2 | 7 | | -0.068173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.485594 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.204135 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.204141 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.523439 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.268705 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.268705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8646
Printed all single excitations greater than 0.020009
Printed all double excitations greater than 0.198997
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= 0.362031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283700 7.719862
2 0.362308 9.858899
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= 0.362308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283700 7.719860
2 0.362307 9.858884
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -6.987097422288944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1747 %
Double Excitation Contribution : 19.8253 %
||T1||/||T2|| : 2.0110
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 | 5 | | 0.889387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.112898 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.112898 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137535 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172595 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142581 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117018 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132556 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.179081
Printed all double excitations greater than 0.089051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3861 %
Double Excitation Contribution : 93.6139 %
||T1||/||T2|| : 0.2612
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 | 5 | | 0.236571 |
| 4 1 | 2 2 | 6 | | 0.053559 |
| 4 1 | 3 2 | 7 | | -0.070296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.304629 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.369951 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.193623 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.369951 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.404937 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.193623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8181
Printed all single excitations greater than 0.050542
Printed all double excitations greater than 0.193509
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283725 7.720559
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.065679449434269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1912 %
Double Excitation Contribution : 19.8088 %
||T1||/||T2|| : 2.0120
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 | 5 | | 0.889478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.112832 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.112832 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.137462 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.172490 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142517 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116987 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.132509 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.097570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.179099
Printed all double excitations greater than 0.089014
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.489972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2884817177 7.8499868569
2 0.3448669166 9.3843061689
3 0.4788687707 13.0306821056
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.060923045146919
@@ 4 2 -7.004537846208747
@@ 4 3 -6.870535992112324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4324 %
Double Excitation Contribution (+/-): 0.0058 % / 3.5617 %
||T1||/||T2|| : 5.1991
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 | 5 | | 0.977112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103349 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083172 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068799 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076225 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0202 % / 99.9798 %
||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 | 12 12 | (-) 254 | -0.311516 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387785 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203678 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387785 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445946 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.209622 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.201833 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.209622 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203678 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.201833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
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 : 13.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3486 %
Double Excitation Contribution (+/-): 0.0101 % / 99.6413 %
||T1||/||T2|| : 0.0591
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 | 5 | | -0.023867 |
| 4 1 | 2 2 | 6 | | 0.047708 |
| 4 1 | 3 2 | 7 | | -0.025141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520671 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206566 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372640 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520671 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.206566 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.011809
Printed all double excitations greater than 0.199651
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= 0.478869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288483 7.850013
2 0.344892 9.384979
3 0.478893 13.031349
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.870511475046085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4324 %
Double Excitation Contribution (+/-): 0.0058 % / 3.5617 %
||T1||/||T2|| : 5.1991
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 | 5 | | 0.977112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103349 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083172 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068799 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076225 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0202 % / 99.9798 %
||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 | 12 12 | (-) 254 | -0.311516 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387785 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203678 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387785 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445946 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.209622 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.201833 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.209622 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203678 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.201833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
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 : 13.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3486 %
Double Excitation Contribution (+/-): 0.0101 % / 99.6413 %
||T1||/||T2|| : 0.0591
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 | 5 | | -0.023866 |
| 4 1 | 2 2 | 6 | | 0.047708 |
| 4 1 | 3 2 | 7 | | -0.025141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520671 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206566 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.372640 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520671 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.206566 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.372640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.011809
Printed all double excitations greater than 0.199651
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= 0.344892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288494 7.850320
2 0.345180 9.392835
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= 0.345180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288494 7.850319
2 0.345180 9.392818
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.004225039159889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4324 %
Double Excitation Contribution (+/-): 0.0058 % / 3.5617 %
||T1||/||T2|| : 5.1991
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 | 5 | | 0.977112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103349 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083172 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068799 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076225 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0202 % / 99.9798 %
||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 | 12 12 | (-) 254 | -0.311463 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.387738 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203640 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.387738 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445929 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.209695 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.201813 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.209695 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203640 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.201813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
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= 0.288494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288515 7.850881
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.060890170052204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4366 %
Double Excitation Contribution (+/-): 0.0058 % / 3.5575 %
||T1||/||T2|| : 5.2023
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 | 5 | | 0.977132 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.103253 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.083114 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068767 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076192 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.058148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037754
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.2808829878
Total MP2 energy: -7.3344341177
Total CC2 energy: -7.3346449506
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0698591 | 1.90096 | 15332.292 | 97.23 |
| ^1A1 | 2 | 0.2041669 | 5.55566 | 44809.456 | 96.14 |
| ^1A1 | 3 | 0.2112099 | 5.74731 | 46355.219 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0418295 | 1.13824 | 9180.521 | 99.65 |
| ^3A1 | 2 | 0.1816647 | 4.94335 | 39870.795 | 99.16 |
| ^3A1 | 3 | 0.2070891 | 5.63518 | 45450.799 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1298257 | 3.53274 | 28493.457 | 95.47 |
| ^1B1 | 2 | 0.2197430 | 5.97951 | 48228.010 | 95.15 |
| ^1B1 | 3 | 0.3072001 | 8.35934 | 67422.630 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0900737 | 2.45103 | 19768.900 | 99.61 |
| ^3B1 | 2 | 0.2108104 | 5.73644 | 46267.538 | 98.80 |
| ^3B1 | 3 | 0.2885649 | 7.85225 | 63332.680 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1298257 | 3.53274 | 28493.457 | 95.47 |
| ^1B2 | 2 | 0.2197430 | 5.97951 | 48228.010 | 95.15 |
| ^1B2 | 3 | 0.3072001 | 8.35934 | 67422.630 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0900737 | 2.45103 | 19768.900 | 99.61 |
| ^3B2 | 2 | 0.2108104 | 5.73644 | 46267.538 | 98.80 |
| ^3B2 | 3 | 0.2885649 | 7.85225 | 63332.680 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2979809 | 8.10847 | 65399.239 | 94.63 |
| ^1A2 | 2 | 0.6149069 | 16.73247 | 134956.454 | 0.19 |
| ^1A2 | 3 | 0.6882830 | 18.72913 | 151060.653 | 27.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2980802 | 8.11118 | 65421.049 | 99.21 |
| ^3A2 | 2 | 0.6143215 | 16.71654 | 134827.986 | 0.00 |
| ^3A2 | 3 | 0.6934745 | 18.87040 | 152200.052 | 21.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2647858859
2 ^1A1 -7.1304780462
3 ^1A1 -7.1234350306
1 ^3A1 -7.2928154208
2 ^3A1 -7.1529802405
3 ^3A1 -7.1275558707
1 ^1B1 -7.2048192050
2 ^1B1 -7.1149019658
3 ^1B1 -7.0274448420
1 ^3B1 -7.2445712147
2 ^3B1 -7.1238345359
3 ^3B1 -7.0460800275
1 ^1B2 -7.2048192050
2 ^1B2 -7.1149019658
3 ^1B2 -7.0274448420
1 ^3B2 -7.2445712147
2 ^3B2 -7.1238345359
3 ^3B2 -7.0460800275
1 ^1A2 -7.0366640881
2 ^1A2 -6.7197380971
3 ^1A2 -6.6463619639
1 ^3A2 -7.0365647157
2 ^3A2 -6.7203234415
3 ^3A2 -6.6411704827
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3346449506
Total CCSD energy: -7.3488782885
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0645549 | 1.75663 | 14168.162 | 89.90 |
| ^1A1 | 2 | 0.1994259 | 5.42665 | 43768.920 | 89.42 |
| ^1A1 | 3 | 0.2029945 | 5.52376 | 44552.149 | 86.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0452367 | 1.23095 | 9928.302 | 99.11 |
| ^3A1 | 2 | 0.1777504 | 4.83683 | 39011.693 | 97.05 |
| ^3A1 | 3 | 0.2017161 | 5.48897 | 44271.570 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1208675 | 3.28897 | 26527.343 | 86.05 |
| ^1B1 | 2 | 0.2143821 | 5.83363 | 47051.441 | 87.34 |
| ^1B1 | 3 | 0.2971942 | 8.08707 | 65226.591 | 85.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0907571 | 2.46963 | 19918.885 | 98.28 |
| ^3B1 | 2 | 0.2056034 | 5.59475 | 45124.741 | 96.63 |
| ^3B1 | 3 | 0.2815729 | 7.66199 | 61798.106 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1208675 | 3.28897 | 26527.343 | 86.05 |
| ^1B2 | 2 | 0.2143821 | 5.83363 | 47051.441 | 87.34 |
| ^1B2 | 3 | 0.2971942 | 8.08707 | 65226.591 | 85.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0907571 | 2.46963 | 19918.885 | 98.28 |
| ^3B2 | 2 | 0.2056034 | 5.59475 | 45124.741 | 96.63 |
| ^3B2 | 3 | 0.2815729 | 7.66199 | 61798.106 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2853771 | 7.76551 | 62633.028 | 81.86 |
| ^1A2 | 2 | 0.3727454 | 10.14292 | 81808.148 | 5.67 |
| ^1A2 | 3 | 0.5085576 | 13.83856 | 111615.501 | 1.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2895205 | 7.87825 | 63542.415 | 96.67 |
| ^3A2 | 2 | 0.3562145 | 9.69309 | 78180.055 | 0.00 |
| ^3A2 | 3 | 0.4899723 | 13.33282 | 107536.487 | 0.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2843233901
2 ^1A1 -7.1494524129
3 ^1A1 -7.1458837606
1 ^3A1 -7.3036416157
2 ^3A1 -7.1711279334
3 ^3A1 -7.1471621708
1 ^1B1 -7.2280108213
2 ^1B1 -7.1344961454
3 ^1B1 -7.0516840704
1 ^3B1 -7.2581211713
2 ^3B1 -7.1432748397
3 ^3B1 -7.0673053951
1 ^1B2 -7.2280108213
2 ^1B2 -7.1344961454
3 ^1B2 -7.0516840704
1 ^3B2 -7.2581211713
2 ^3B2 -7.1432748397
3 ^3B2 -7.0673053951
1 ^1A2 -7.0635012131
2 ^1A2 -6.9761329342
3 ^1A2 -6.8403206397
1 ^3A2 -7.0593577391
2 ^3A2 -6.9926637431
3 ^3A2 -6.8589059974
Total SCF energy: -7.2808829878
Total RSTAR energy: -7.3488782885
Total CC3 energy: -7.3494047628
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0633819 | 1.72471 | 13910.727 | 89.14 |
| ^1A1 | 2 | 0.1982610 | 5.39496 | 43513.250 | 88.60 |
| ^1A1 | 3 | 0.2018325 | 5.49214 | 44297.118 | 86.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0451859 | 1.22957 | 9917.149 | 99.07 |
| ^3A1 | 2 | 0.1768519 | 4.81239 | 38814.514 | 96.83 |
| ^3A1 | 3 | 0.2006669 | 5.46043 | 44041.303 | 96.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1195491 | 3.25310 | 26238.001 | 85.14 |
| ^1B1 | 2 | 0.2132532 | 5.80291 | 46803.664 | 86.53 |
| ^1B1 | 3 | 0.2959185 | 8.05235 | 64946.609 | 84.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0902923 | 2.45698 | 19816.866 | 98.13 |
| ^3B1 | 2 | 0.2045541 | 5.56620 | 44894.429 | 96.40 |
| ^3B1 | 3 | 0.2805075 | 7.63300 | 61564.270 | 96.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1195491 | 3.25310 | 26238.001 | 85.14 |
| ^1B2 | 2 | 0.2132532 | 5.80291 | 46803.664 | 86.53 |
| ^1B2 | 3 | 0.2959185 | 8.05235 | 64946.609 | 84.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0902923 | 2.45698 | 19816.866 | 98.13 |
| ^3B2 | 2 | 0.2045541 | 5.56620 | 44894.429 | 96.40 |
| ^3B2 | 3 | 0.2805075 | 7.63300 | 61564.270 | 96.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2837253 | 7.72056 | 62270.508 | 80.19 |
| ^1A2 | 2 | 0.3623073 | 9.85888 | 79517.269 | 6.39 |
| ^1A2 | 3 | 0.4976346 | 13.54133 | 109218.164 | 1.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2885146 | 7.85088 | 63321.633 | 96.44 |
| ^3A2 | 2 | 0.3451797 | 9.39282 | 75758.192 | 0.00 |
| ^3A2 | 3 | 0.4788933 | 13.03135 | 105104.927 | 0.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.2860228279
2 ^1A1 -7.1511438045
3 ^1A1 -7.1475722428
1 ^3A1 -7.3042189054
2 ^3A1 -7.1725528208
3 ^3A1 -7.1487378190
1 ^1B1 -7.2298556315
2 ^1B1 -7.1361515776
3 ^1B1 -7.0534862337
1 ^3B1 -7.2591124786
2 ^3B1 -7.1448506908
3 ^3B1 -7.0688973046
1 ^1B2 -7.2298556315
2 ^1B2 -7.1361515776
3 ^1B2 -7.0534862337
1 ^3B2 -7.2591124786
2 ^3B2 -7.1448506908
3 ^3B2 -7.0688973046
1 ^1A2 -7.0656794494
2 ^1A2 -6.9870974223
3 ^1A2 -6.8517701867
1 ^3A2 -7.0608901701
2 ^3A2 -7.0042250392
3 ^3A2 -6.8705114750
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 736.920 126.655
Date and time (Linux) : Wed Oct 9 17:24:07 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 18 seconds
Total wall time used in DALTON: 2 minutes 7 seconds
Date and time (Linux) : Wed Oct 9 17:24:07 2019
Host name : nazare070.cluster
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