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BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:25:40 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.900
*******************************************************************
*********** 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 -0.23864757 Isotope 1
1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.890846 0.000000 1.000000 0.000000
IC 0.890846 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 567302.15 MHz ( 18.923163 cm-1)
@ Nuclear repulsion energy : 1.578947368421 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 0.94540974 2.40299171 8.01551754
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 0.29 seconds
Total CPU time used in HERMIT: 0.31 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
-2.520012 -0.556603 -0.160768 -0.066617
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 17:25:40 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.85583497389 7.81D-01 -7.86D+00 2 0 0 0
Virial theorem: -V/T = 1.912913
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.88610126049 1.56D-01 -3.03D-02 2 0 0 0
Virial theorem: -V/T = 1.939812
@ MULPOP Li 0.11; H -0.11;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.88946726677 4.07D-02 -3.37D-03 2 0 0 0
Virial theorem: -V/T = 1.943175
@ MULPOP Li -0.01; H 0.01;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.89002001119 1.19D-02 -5.53D-04 2 0 0 0
Virial theorem: -V/T = 1.943924
@ MULPOP Li -0.02; H 0.02;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.89010157242 2.55D-03 -8.16D-05 2 0 0 0
Virial theorem: -V/T = 1.944114
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 6 -7.89010597611 3.81D-04 -4.40D-06 2 0 0 0
Virial theorem: -V/T = 1.944161
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 7 -7.89010605419 3.00D-05 -7.81D-08 2 0 0 0
Virial theorem: -V/T = 1.944171
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 8 -7.89010605447 3.18D-06 -2.75D-10 2 0 0 0
Virial theorem: -V/T = 1.944171
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 9 -7.89010605447 5.08D-07 -3.38D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.890106054469 5.08D-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 -2.42696702 -0.32162688 0.00662706 0.06541364 0.10879755
0.20832780 0.23567953 0.25359291 0.38693302 0.52864584
0.64145562 0.73625802 0.78744745 0.78814390 1.04586944
1.33739306 1.50877669 1.95791715 2.79070775 3.76801733
4.34379048 4.77486256
2 B1 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475
0.73354974 0.76803894 0.95393572 1.63198744 3.76516964
4.66052263
3 B2 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475
0.73354974 0.76803894 0.95393572 1.63198744 3.76516964
4.66052263
4 A2 0.23567953 0.73625802 0.78744745 3.76801733
E(LUMO) : 0.00662706 au (symmetry 1)
- E(HOMO) : -0.32162688 au (symmetry 1)
------------------------------------------
gap : 0.32825394 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.193 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.890106054469
@ Nuclear repulsion: 1.578947368421
@ Electronic energy: -9.469053422890
@ Final gradient norm: 0.000000507616
Date and time (Linux) : Wed Oct 9 17:25:40 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9885 -0.0077 -0.0280 0.0060 -0.0600 -0.0860 0.0000
2 Li :s -0.0308 1.1052 0.0967 0.0410 -0.9318 -0.6390 0.0000
3 Li :s -0.0308 -0.1678 -0.2600 1.7838 -0.8901 0.3317 0.0000
4 Li :s 0.0142 -0.4873 1.1610 -1.0250 2.8755 0.9478 -0.0000
5 Li :pz -0.1187 1.2392 -0.3266 0.4932 0.9656 0.2859 0.0000
6 Li :pz 0.0587 -0.5387 0.1415 1.3140 0.2857 -0.6196 -0.0000
7 Li :pz 0.0463 -0.4752 -0.4242 -1.6177 -0.8132 0.2700 -0.0000
8 Li :dxx 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 0.1254
9 Li :dyy 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 -0.1254
10 Li :dzz -0.0003 0.0281 0.0194 -0.0289 0.0960 -0.0348 -0.0000
11 Li :dxx 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 -0.5843
12 Li :dyy 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 0.5843
13 Li :dzz 0.0044 -0.0150 -0.0198 0.3039 -0.4433 0.6672 -0.0000
14 Li :fxxz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 0.0240
15 Li :fyyz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 -0.0240
16 Li :fzzz 0.0010 0.0026 0.0023 0.0207 -0.0197 0.1062 0.0000
17 H :s 0.0508 0.8763 -0.1179 0.0778 0.0723 0.2831 -0.0000
18 H :s 0.0077 -0.2328 0.0028 0.2503 -0.2875 0.1207 -0.0000
19 H :s -0.0105 -0.1820 -0.1655 -1.8444 -0.0048 -1.4783 -0.0000
21 H :pz -0.0055 -0.0140 0.0074 -0.0220 0.0792 -0.1369 0.0000
24 H :dzz 0.0001 0.0077 -0.0009 -0.0084 0.0006 0.0156 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0450 0.1250 0.1518 -0.1144 -0.0000
2 Li :s 0.2879 -0.5363 0.4521 -0.3974 -0.0000
3 Li :s -7.0978 0.4074 -10.9111 -3.1010 -0.0000
4 Li :s 0.5275 -1.8500 -0.2845 0.5786 0.0000
5 Li :pz 0.2544 -0.2948 -4.5584 -2.1853 -0.0000
6 Li :pz -4.6248 -0.1004 -1.1232 -0.5005 0.0000
7 Li :pz 0.9835 0.2508 2.0954 1.1719 0.0000
8 Li :dxx -0.1037 -0.0536 -0.2818 0.5380 -0.6071
9 Li :dyy -0.1037 -0.0536 -0.2818 0.5380 0.6071
10 Li :dzz 0.0837 -0.3876 0.0731 -0.3734 0.0000
11 Li :dxx 0.3752 0.7165 0.7382 -0.1677 0.3894
12 Li :dyy 0.3752 0.7165 0.7382 -0.1677 -0.3894
13 Li :dzz -1.2043 1.0254 -1.1855 0.1581 0.0000
14 Li :fxxz -0.0879 0.1340 -0.4595 0.0547 0.2784
15 Li :fyyz -0.0879 0.1340 -0.4595 0.0547 -0.2784
16 Li :fzzz -0.1167 0.0941 -0.3771 0.1659 -0.0000
17 H :s 0.7119 -0.3945 0.3437 -0.0966 0.0000
18 H :s -1.1636 0.9844 -1.7464 -0.6062 0.0000
19 H :s 8.2805 -0.8791 13.9324 3.2480 0.0000
20 H :pz -0.0042 0.0169 0.0193 0.0273 0.0000
21 H :pz 0.0403 -0.1967 0.1252 -0.3485 -0.0000
22 H :dxx 0.0346 -0.0209 0.0410 0.0427 -0.0036
23 H :dyy 0.0346 -0.0209 0.0410 0.0427 0.0036
24 H :dzz 0.0383 -0.0112 0.0490 0.0569 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000
2 Li :px -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000
3 Li :px 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000
4 Li :dxz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000
5 Li :dxz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000
6 Li :fxxx 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041
7 Li :fxyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124
8 Li :fxzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000
9 H :px 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000
10 H :px -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000
11 H :dxz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000
Orbital 8 9 10
1 Li :px -5.4393 6.7996 2.3990
2 Li :px 1.3559 -3.7498 -1.0313
3 Li :px 2.5114 -2.5604 -0.9823
4 Li :dxz 0.1578 1.7729 0.2018
5 Li :dxz -0.0278 -0.3857 -0.1589
6 Li :fxxx 0.4236 -0.1660 -0.0950
7 Li :fxyy 0.4236 -0.1660 -0.0950
8 Li :fxzz 0.4671 0.5172 -0.1485
9 H :px 0.0159 0.1385 -0.3966
10 H :px -0.1964 -2.6344 0.0782
11 H :dxz -0.0121 0.0258 1.0139
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000
2 Li :py -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000
3 Li :py 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000
4 Li :dyz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000
5 Li :dyz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000
6 Li :fxxy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124
7 Li :fyyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041
8 Li :fyzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000
9 H :py 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000
10 H :py -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000
11 H :dyz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000
Orbital 8 9 10
1 Li :py -5.4393 6.7996 2.3990
2 Li :py 1.3559 -3.7498 -1.0313
3 Li :py 2.5114 -2.5604 -0.9823
4 Li :dyz 0.1578 1.7729 0.2018
5 Li :dyz -0.0278 -0.3857 -0.1589
6 Li :fxxy 0.4236 -0.1660 -0.0950
7 Li :fyyy 0.4236 -0.1660 -0.0950
8 Li :fyzz 0.4671 0.5172 -0.1485
9 H :py 0.0159 0.1385 -0.3966
10 H :py -0.1964 -2.6344 0.0782
11 H :dyz -0.0121 0.0258 1.0139
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2508 -1.2142 -0.8068 -0.2591
2 Li :dxy 1.1686 0.7788 0.4595 0.1098
3 Li :fxyz -0.0479 0.5569 -0.8370 -0.2212
4 H :dxy 0.0073 -0.0071 0.0298 1.0496
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 17:25:40 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4270
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.9191798917311722
Iter. 1: Coupled cluster CC2 energy : -7.9191780632754689
Iter. 2: Coupled cluster CC2 energy : -7.9192357936855799
Iter. 3: Coupled cluster CC2 energy : -7.9192377828758360
Iter. 4: Coupled cluster CC2 energy : -7.9192368233428461
Iter. 5: Coupled cluster CC2 energy : -7.9192372110093761
Iter. 6: Coupled cluster CC2 energy : -7.9192372183307906
CC2 energy converged to within 0.10D-07 is -7.919237218331
Final 2-norm of the CC vector function: 3.56240307D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8901060545
Total MP2 energy: -7.9191798917
Total CC2 energy: -7.9192372183
+--------------------------------------------+
! 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: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532764695 4.1708649006
2 0.2497593342 6.7962972020
3 0.2718604378 7.3976988240
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.765960748877169
@@ 1 2 -7.669477884166407
@@ 1 3 -7.647376780547395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5111 %
Double Excitation Contribution : 3.4889 %
||T1||/||T2|| : 5.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.881491 |
| 1 1 | 2 1 | 2 | | -0.207114 |
| 1 1 | 3 1 | 3 | | -0.350803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070144 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091167 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.070953 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067380 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1393 %
Double Excitation Contribution : 3.8607 %
||T1||/||T2|| : 4.9902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.907206 |
| 1 1 | 3 1 | 3 | | -0.329457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054842 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093621 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047457 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057964 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.095726 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
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 : 7.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9566 %
Double Excitation Contribution : 4.0434 %
||T1||/||T2|| : 4.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.414142 |
| 1 1 | 2 1 | 2 | | 0.254152 |
| 1 1 | 3 1 | 3 | | 0.826910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045647 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076568 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.044975 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078031 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.065631 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.072557 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.059873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040216
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343062504 3.6546589802
2 0.2259716765 6.1490021099
3 0.2713351640 7.3834053982
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.784930967975921
@@ 1 2 -7.693265541828456
@@ 1 3 -7.647902054295939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5170 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4830 %
||T1||/||T2|| : 14.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.832702 |
| 1 1 | 2 1 | 2 | | -0.360166 |
| 1 1 | 3 1 | 3 | | -0.288092 |
| 1 1 | 4 1 | 4 | | -0.207213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024671 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027314 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028944 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014533 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7140 %
||T1||/||T2|| : 11.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.303530 |
| 1 1 | 2 1 | 2 | | 0.788007 |
| 1 1 | 3 1 | 3 | | -0.376740 |
| 1 1 | 6 1 | 6 | | 0.313624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017427 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020147 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022416 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029511 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9770 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0230 %
||T1||/||T2|| : 9.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.435999 |
| 1 1 | 2 1 | 2 | | 0.205351 |
| 1 1 | 3 1 | 3 | | 0.839500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039185 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029295 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024319 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028303 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039959 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032251 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.034810 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.029398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917095714 5.2166828052
2 0.2779342650 7.5629760710
3 0.3567238104 9.7069486629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.727527646889237
@@ 2 2 -7.641302953293758
@@ 2 3 -7.562513407886006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6891 %
Double Excitation Contribution : 4.3109 %
||T1||/||T2|| : 4.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.803724 |
| 2 1 | 2 1 | 2 | | -0.530555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072670 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082587 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.069447 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072352 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.058242 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046828 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043886 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7227 %
Double Excitation Contribution : 4.2773 %
||T1||/||T2|| : 4.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.549380 |
| 2 1 | 2 1 | 2 | | 0.778698 |
| 2 1 | 4 1 | 4 | | 0.208979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072305 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.062508 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061525 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.068620 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.065616 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.064691 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.059689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1264 %
Double Excitation Contribution : 3.8736 %
||T1||/||T2|| : 4.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060039 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084197 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064511 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.096224 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043704 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039363
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680330330 4.5724114205
2 0.2672845752 7.2731832684
3 0.3390834951 9.2269312646
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.751204185345355
@@ 2 2 -7.651952643159151
@@ 2 3 -7.580153723222544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4837 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5163 %
||T1||/||T2|| : 13.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.696716 |
| 2 1 | 2 1 | 2 | | -0.621614 |
| 2 1 | 3 1 | 3 | | 0.268634 |
| 2 1 | 4 1 | 4 | | -0.202491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021163 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027794 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021574 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027470 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.022170 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016119 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.016753 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9817 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0183 %
||T1||/||T2|| : 9.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.702638 |
| 2 1 | 2 1 | 2 | | 0.629114 |
| 2 1 | 4 1 | 4 | | 0.232286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032774 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041376 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031034 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.039579 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027588 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022791 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028416 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2462 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7538 %
||T1||/||T2|| : 11.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.347551 |
| 2 1 | 3 1 | 3 | | 0.920350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019975 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017542 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020284 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031928 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035301 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029254 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031020 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917095714 5.2166828052
2 0.2779342650 7.5629760710
3 0.3567238104 9.7069486629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.727527646889237
@@ 3 2 -7.641302953293760
@@ 3 3 -7.562513407886008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6891 %
Double Excitation Contribution : 4.3109 %
||T1||/||T2|| : 4.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.803724 |
| 3 1 | 2 1 | 2 | | -0.530555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072670 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082587 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.069447 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072352 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.058242 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046828 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043886 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7227 %
Double Excitation Contribution : 4.2773 %
||T1||/||T2|| : 4.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.549380 |
| 3 1 | 2 1 | 2 | | 0.778698 |
| 3 1 | 4 1 | 4 | | 0.208979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072305 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.062508 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061525 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.068620 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.065616 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.064691 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.059689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1264 %
Double Excitation Contribution : 3.8736 %
||T1||/||T2|| : 4.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060039 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084197 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064511 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.096224 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043704 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039363
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680330330 4.5724114205
2 0.2672845752 7.2731832684
3 0.3390834951 9.2269312646
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.751204185345356
@@ 3 2 -7.651952643159152
@@ 3 3 -7.580153723222544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4837 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5163 %
||T1||/||T2|| : 13.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.696716 |
| 3 1 | 2 1 | 2 | | -0.621614 |
| 3 1 | 3 1 | 3 | | 0.268634 |
| 3 1 | 4 1 | 4 | | -0.202491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021163 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027794 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021574 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027470 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.022170 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016119 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.016753 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9817 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0183 %
||T1||/||T2|| : 9.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.702638 |
| 3 1 | 2 1 | 2 | | 0.629114 |
| 3 1 | 4 1 | 4 | | 0.232286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032774 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041376 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031034 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.039579 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027588 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022791 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028416 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2462 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7538 %
||T1||/||T2|| : 11.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.347551 |
| 3 1 | 3 1 | 3 | | 0.920350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019975 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017542 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020284 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031928 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035301 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029254 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031020 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017364
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3513257417 9.5600597406
2 0.7177781493 19.5317369972
3 0.7859871180 21.3877974523
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.567911476617688
@@ 4 2 -7.201459069062761
@@ 4 3 -7.133250100320655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6247 %
Double Excitation Contribution : 4.3753 %
||T1||/||T2|| : 4.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078470 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090067 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083229 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.082539 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.067516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0526 %
Double Excitation Contribution : 99.9474 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.022057 |
| 4 1 | 3 1 | 3 | | 0.005575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004587
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8678 %
Double Excitation Contribution : 14.1322 %
||T1||/||T2|| : 2.4650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.675855 |
| 4 1 | 3 1 | 3 | | 0.628100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192334 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.192310 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.120104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.185330
Printed all double excitations greater than 0.075186
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3517978068 9.5729052843
2 0.7175943795 19.5267363677
3 0.7846623384 21.3517483647
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.567439411558580
@@ 4 2 -7.201642838822428
@@ 4 3 -7.134574879951325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2179 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7821 %
||T1||/||T2|| : 11.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.991160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033034 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040715 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033728 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.039815 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0366 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9634 %
||T1||/||T2|| : 10.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.601592 |
| 4 1 | 3 1 | 3 | | 0.788378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038798 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.038794 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.026434 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024420 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | -0.019702 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 167 | -0.019956 |
| 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | -0.019761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019630
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9192372183307906
Iter. 1: Coupled cluster CCSD energy : -7.9248962174113347
Iter. 2: Coupled cluster CCSD energy : -7.9276737592412401
Iter. 3: Coupled cluster CCSD energy : -7.9277534569644423
Iter. 4: Coupled cluster CCSD energy : -7.9277945581071929
Iter. 5: Coupled cluster CCSD energy : -7.9277919070381779
Iter. 6: Coupled cluster CCSD energy : -7.9277929851249596
Iter. 7: Coupled cluster CCSD energy : -7.9277954820304908
Iter. 8: Coupled cluster CCSD energy : -7.9277958210720225
Iter. 9: Coupled cluster CCSD energy : -7.9277957008176267
Iter. 10: Coupled cluster CCSD energy : -7.9277956509407455
Iter. 11: Coupled cluster CCSD energy : -7.9277956378859216
Iter. 12: Coupled cluster CCSD energy : -7.9277956500959057
Iter. 13: Coupled cluster CCSD energy : -7.9277956532345577
CCSD energy converged to within 0.10D-07 is -7.927795653235
Final 2-norm of the CC vector function: 9.02485338D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9192372183
Total CCSD energy: -7.9277956532
+--------------------------------------------+
! 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: 417
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 0.1448433024 3.9413867505
2 0.2416459180 6.5755199176
3 0.2663095315 7.2466509808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.782952350883144
@@ 1 2 -7.686149735229477
@@ 1 3 -7.661486121721810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5832 %
Double Excitation Contribution : 8.4168 %
||T1||/||T2|| : 3.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854511 |
| 1 1 | 2 1 | 2 | | -0.212113 |
| 1 1 | 3 1 | 3 | | -0.343271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191398
Printed all double excitations greater than 0.058023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6211 %
Double Excitation Contribution : 8.3789 %
||T1||/||T2|| : 3.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.875040 |
| 1 1 | 3 1 | 3 | | -0.341442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1327 %
Double Excitation Contribution : 7.8673 %
||T1||/||T2|| : 3.4221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.416940 |
| 1 1 | 2 1 | 2 | | 0.262605 |
| 1 1 | 3 1 | 3 | | 0.799336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191972
Printed all double excitations greater than 0.056097
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.1319504340 3.5905539559
2 0.2221258506 6.0443518631
3 0.2655136387 7.2249936358
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.795845219246633
@@ 1 2 -7.705669802654352
@@ 1 3 -7.662282014527370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
||T1||/||T2|| : 9.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.840890 |
| 1 1 | 2 1 | 2 | | -0.337105 |
| 1 1 | 3 1 | 3 | | -0.301459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
||T1||/||T2|| : 7.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249344 |
| 1 1 | 2 1 | 2 | | 0.804856 |
| 1 1 | 3 1 | 3 | | -0.377103 |
| 1 1 | 6 1 | 6 | | 0.308905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8666 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1334 %
||T1||/||T2|| : 6.7730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.440410 |
| 1 1 | 2 1 | 2 | | 0.223642 |
| 1 1 | 3 1 | 3 | | 0.826066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029212
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1831653810 4.9841835573
2 0.2715816037 7.3901113614
3 0.3470001101 9.4423533165
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.744630272199269
@@ 2 2 -7.656214049578678
@@ 2 3 -7.580795543145695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.772908 |
| 2 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.556152 |
| 2 1 | 2 1 | 2 | | 0.747438 |
| 2 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.936621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1635034131 4.4491541926
2 0.2623558146 7.1390648718
3 0.3321172564 9.0373702677
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.764292240167382
@@ 2 2 -7.665439838596024
@@ 2 3 -7.595678396797350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701538 |
| 2 1 | 2 1 | 2 | | -0.615501 |
| 2 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.687492 |
| 2 1 | 2 1 | 2 | | 0.639433 |
| 2 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
||T1||/||T2|| : 7.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.325080 |
| 2 1 | 3 1 | 3 | | 0.922116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1831653810 4.9841835573
2 0.2715816037 7.3901113614
3 0.3470001101 9.4423533165
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.744630272199268
@@ 3 2 -7.656214049578682
@@ 3 3 -7.580795543145694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.772908 |
| 3 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.556152 |
| 3 1 | 2 1 | 2 | | 0.747438 |
| 3 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.936621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1635034131 4.4491541926
2 0.2623558146 7.1390648718
3 0.3321172564 9.0373702677
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.764292240167382
@@ 3 2 -7.665439838596025
@@ 3 3 -7.595678396797350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701538 |
| 3 1 | 2 1 | 2 | | -0.615501 |
| 3 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.687492 |
| 3 1 | 2 1 | 2 | | 0.639433 |
| 3 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
||T1||/||T2|| : 7.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.325080 |
| 3 1 | 3 1 | 3 | | 0.922116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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 0.3431076246 9.3364333984
2 0.5873932750 15.9837840891
3 0.7155445576 19.4709578752
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.584688028632310
@@ 4 2 -7.340402378208454
@@ 4 3 -7.212251095670210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9751 %
Double Excitation Contribution : 9.0249 %
||T1||/||T2|| : 3.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.949646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8293 %
Double Excitation Contribution : 97.1707 %
||T1||/||T2|| : 0.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.055544 |
| 4 1 | 2 1 | 2 | | -0.051984 |
| 4 1 | 3 1 | 3 | | -0.149828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8589
Printed all single excitations greater than 0.033641
Printed all double excitations greater than 0.197150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0296 %
Double Excitation Contribution : 91.9704 %
||T1||/||T2|| : 0.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.130795 |
| 4 1 | 3 1 | 3 | | 0.247509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8748
Printed all single excitations greater than 0.056673
Printed all double excitations greater than 0.191802
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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 0.3431042507 9.3363415896
2 0.5790480931 15.7567001385
3 0.7014049314 19.0861990741
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.584691402546204
@@ 4 2 -7.348747560093901
@@ 4 3 -7.226390721871399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
||T1||/||T2|| : 6.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.294535 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8701
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8621 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1379 %
||T1||/||T2|| : 0.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.070375 |
| 4 1 | 3 1 | 3 | | -0.057923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.018570
Printed all double excitations greater than 0.199136
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9277956532345577
Iter. 1: Coupled cluster CC3 energy : -7.9277956522057700
CC3 energy converged to within 0.10D-07 is -7.927795652206
Final 2-norm of the CC vector function: 4.35946705D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9277956532
Total CC3 energy: -7.9277956522
+--------------------------------------------+
! 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: 417
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= 0.266310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1448433039 3.9413867917
2 0.2416459188 6.5755199384
3 0.2663095317 7.2466509864
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.782952348342772
@@ 1 2 -7.686149733436772
@@ 1 3 -7.661486120486892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5832 %
Double Excitation Contribution : 8.4168 %
||T1||/||T2|| : 3.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854511 |
| 1 1 | 2 1 | 2 | | -0.212113 |
| 1 1 | 3 1 | 3 | | -0.343271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191398
Printed all double excitations greater than 0.058023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6211 %
Double Excitation Contribution : 8.3789 %
||T1||/||T2|| : 3.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.875040 |
| 1 1 | 3 1 | 3 | | -0.341442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1327 %
Double Excitation Contribution : 7.8673 %
||T1||/||T2|| : 3.4221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.416940 |
| 1 1 | 2 1 | 2 | | 0.262605 |
| 1 1 | 3 1 | 3 | | 0.799336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191972
Printed all double excitations greater than 0.056097
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= 0.266310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144843 3.941387
2 0.241646 6.575520
3 0.266310 7.246651
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 -7.661486120486895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5832 %
Double Excitation Contribution : 8.4168 %
||T1||/||T2|| : 3.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854511 |
| 1 1 | 2 1 | 2 | | -0.212113 |
| 1 1 | 3 1 | 3 | | -0.343271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191398
Printed all double excitations greater than 0.058023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6211 %
Double Excitation Contribution : 8.3789 %
||T1||/||T2|| : 3.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.875040 |
| 1 1 | 3 1 | 3 | | -0.341442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1327 %
Double Excitation Contribution : 7.8673 %
||T1||/||T2|| : 3.4221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.416940 |
| 1 1 | 2 1 | 2 | | 0.262605 |
| 1 1 | 3 1 | 3 | | 0.799336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191972
Printed all double excitations greater than 0.056097
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= 0.241646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144843 3.941387
2 0.241646 6.575520
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.686149733436772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5832 %
Double Excitation Contribution : 8.4168 %
||T1||/||T2|| : 3.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854511 |
| 1 1 | 2 1 | 2 | | -0.212113 |
| 1 1 | 3 1 | 3 | | -0.343271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191398
Printed all double excitations greater than 0.058023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6211 %
Double Excitation Contribution : 8.3789 %
||T1||/||T2|| : 3.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.875040 |
| 1 1 | 3 1 | 3 | | -0.341442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057893
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144843 3.941387
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.782952348342773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5832 %
Double Excitation Contribution : 8.4168 %
||T1||/||T2|| : 3.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854511 |
| 1 1 | 2 1 | 2 | | -0.212113 |
| 1 1 | 3 1 | 3 | | -0.343271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191398
Printed all double excitations greater than 0.058023
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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= 0.265514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1319504328 3.5905539242
2 0.2221258514 6.0443518855
3 0.2655136399 7.2249936687
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.795845219383466
@@ 1 2 -7.705669800803054
@@ 1 3 -7.662282012292756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
||T1||/||T2|| : 9.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.840890 |
| 1 1 | 2 1 | 2 | | -0.337105 |
| 1 1 | 3 1 | 3 | | -0.301459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
||T1||/||T2|| : 7.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249344 |
| 1 1 | 2 1 | 2 | | 0.804856 |
| 1 1 | 3 1 | 3 | | -0.377103 |
| 1 1 | 6 1 | 6 | | 0.308905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8666 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1334 %
||T1||/||T2|| : 6.7730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.440410 |
| 1 1 | 2 1 | 2 | | 0.223642 |
| 1 1 | 3 1 | 3 | | 0.826066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029212
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= 0.265514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131950 3.590554
2 0.222126 6.044352
3 0.265514 7.224994
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 -7.662282012292756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
||T1||/||T2|| : 9.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.840890 |
| 1 1 | 2 1 | 2 | | -0.337105 |
| 1 1 | 3 1 | 3 | | -0.301459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
||T1||/||T2|| : 7.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249344 |
| 1 1 | 2 1 | 2 | | 0.804856 |
| 1 1 | 3 1 | 3 | | -0.377103 |
| 1 1 | 6 1 | 6 | | 0.308905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8666 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1334 %
||T1||/||T2|| : 6.7730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.440410 |
| 1 1 | 2 1 | 2 | | 0.223642 |
| 1 1 | 3 1 | 3 | | 0.826066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029212
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= 0.222126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131950 3.590554
2 0.222126 6.044352
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.705669800803054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
||T1||/||T2|| : 9.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.840890 |
| 1 1 | 2 1 | 2 | | -0.337105 |
| 1 1 | 3 1 | 3 | | -0.301459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
||T1||/||T2|| : 7.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.249344 |
| 1 1 | 2 1 | 2 | | 0.804856 |
| 1 1 | 3 1 | 3 | | -0.377103 |
| 1 1 | 6 1 | 6 | | 0.308905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025505
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131950 3.590554
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.795845219383465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
||T1||/||T2|| : 9.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.840890 |
| 1 1 | 2 1 | 2 | | -0.337105 |
| 1 1 | 3 1 | 3 | | -0.301459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.347000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1831653809 4.9841835549
2 0.2715816035 7.3901113576
3 0.3470001099 9.4423533115
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.744630271257568
@@ 2 2 -7.656214048689568
@@ 2 3 -7.580795542299995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.772908 |
| 2 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.556152 |
| 2 1 | 2 1 | 2 | | 0.747438 |
| 2 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.936621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.347000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183165 4.984184
2 0.271582 7.390111
3 0.347000 9.442353
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 -7.580795542299996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.772908 |
| 2 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.556152 |
| 2 1 | 2 1 | 2 | | 0.747438 |
| 2 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.936621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.271582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183165 4.984184
2 0.271582 7.390111
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.656214048689568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.772908 |
| 2 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.556152 |
| 2 1 | 2 1 | 2 | | 0.747438 |
| 2 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183165 4.984184
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.744630271257568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.772908 |
| 2 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.332117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635034136 4.4491542070
2 0.2623558158 7.1390649025
3 0.3321172576 9.0373702985
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.764292238611638
@@ 2 2 -7.665439836442005
@@ 2 3 -7.595678394636039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701538 |
| 2 1 | 2 1 | 2 | | -0.615501 |
| 2 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.687492 |
| 2 1 | 2 1 | 2 | | 0.639433 |
| 2 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
||T1||/||T2|| : 7.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.325080 |
| 2 1 | 3 1 | 3 | | 0.922116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
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= 0.332117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163503 4.449154
2 0.262356 7.139065
3 0.332117 9.037370
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 -7.595678394636039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701538 |
| 2 1 | 2 1 | 2 | | -0.615501 |
| 2 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.687492 |
| 2 1 | 2 1 | 2 | | 0.639433 |
| 2 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
||T1||/||T2|| : 7.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.325080 |
| 2 1 | 3 1 | 3 | | 0.922116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
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= 0.262356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163503 4.449154
2 0.262356 7.139065
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.665439836442005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701538 |
| 2 1 | 2 1 | 2 | | -0.615501 |
| 2 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.687492 |
| 2 1 | 2 1 | 2 | | 0.639433 |
| 2 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163503 4.449154
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.764292238611638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.701538 |
| 2 1 | 2 1 | 2 | | -0.615501 |
| 2 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.347000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1831653809 4.9841835549
2 0.2715816035 7.3901113576
3 0.3470001099 9.4423533115
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.744630271257569
@@ 3 2 -7.656214048689566
@@ 3 3 -7.580795542299997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.772908 |
| 3 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.556152 |
| 3 1 | 2 1 | 2 | | 0.747438 |
| 3 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.936621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.347000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183165 4.984184
2 0.271582 7.390111
3 0.347000 9.442353
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 -7.580795542299997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.772908 |
| 3 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.556152 |
| 3 1 | 2 1 | 2 | | 0.747438 |
| 3 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.936621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.271582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183165 4.984184
2 0.271582 7.390111
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.656214048689566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.772908 |
| 3 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5638 %
Double Excitation Contribution : 8.4362 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.556152 |
| 3 1 | 2 1 | 2 | | 0.747438 |
| 3 1 | 4 1 | 4 | | 0.204451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183165 4.984184
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.744630271257568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9073 %
Double Excitation Contribution : 9.0927 %
||T1||/||T2|| : 3.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.772908 |
| 3 1 | 2 1 | 2 | | -0.528916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060308
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.332117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635034136 4.4491542070
2 0.2623558158 7.1390649025
3 0.3321172576 9.0373702985
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.764292238611638
@@ 3 2 -7.665439836442004
@@ 3 3 -7.595678394636039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701538 |
| 3 1 | 2 1 | 2 | | -0.615501 |
| 3 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.687492 |
| 3 1 | 2 1 | 2 | | 0.639433 |
| 3 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
||T1||/||T2|| : 7.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.325080 |
| 3 1 | 3 1 | 3 | | 0.922116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
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= 0.332117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163503 4.449154
2 0.262356 7.139065
3 0.332117 9.037370
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 -7.595678394636040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701538 |
| 3 1 | 2 1 | 2 | | -0.615501 |
| 3 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.687492 |
| 3 1 | 2 1 | 2 | | 0.639433 |
| 3 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
||T1||/||T2|| : 7.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.325080 |
| 3 1 | 3 1 | 3 | | 0.922116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
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= 0.262356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163503 4.449154
2 0.262356 7.139065
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.665439836442003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701538 |
| 3 1 | 2 1 | 2 | | -0.615501 |
| 3 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9501 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
||T1||/||T2|| : 6.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.687492 |
| 3 1 | 2 1 | 2 | | 0.639433 |
| 3 1 | 4 1 | 4 | | 0.234662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028635
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163503 4.449154
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.764292238611638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
||T1||/||T2|| : 7.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.701538 |
| 3 1 | 2 1 | 2 | | -0.615501 |
| 3 1 | 3 1 | 3 | | 0.259088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024866
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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= 0.715545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3431076244 9.3364333935
2 0.5873932740 15.9837840613
3 0.7155445566 19.4709578477
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.584688027782732
@@ 4 2 -7.340402378201928
@@ 4 3 -7.212251095654878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9751 %
Double Excitation Contribution : 9.0249 %
||T1||/||T2|| : 3.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.949646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8293 %
Double Excitation Contribution : 97.1707 %
||T1||/||T2|| : 0.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.055544 |
| 4 1 | 2 1 | 2 | | -0.051984 |
| 4 1 | 3 1 | 3 | | -0.149828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8589
Printed all single excitations greater than 0.033641
Printed all double excitations greater than 0.197150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0296 %
Double Excitation Contribution : 91.9704 %
||T1||/||T2|| : 0.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.130795 |
| 4 1 | 3 1 | 3 | | 0.247509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8748
Printed all single excitations greater than 0.056673
Printed all double excitations greater than 0.191802
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= 0.715545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343108 9.336433
2 0.587393 15.983784
3 0.715545 19.470958
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.212251095654877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9751 %
Double Excitation Contribution : 9.0249 %
||T1||/||T2|| : 3.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.949646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8293 %
Double Excitation Contribution : 97.1707 %
||T1||/||T2|| : 0.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.055544 |
| 4 1 | 2 1 | 2 | | -0.051984 |
| 4 1 | 3 1 | 3 | | -0.149828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8589
Printed all single excitations greater than 0.033641
Printed all double excitations greater than 0.197150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0296 %
Double Excitation Contribution : 91.9704 %
||T1||/||T2|| : 0.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.130795 |
| 4 1 | 3 1 | 3 | | 0.247509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8748
Printed all single excitations greater than 0.056673
Printed all double excitations greater than 0.191802
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= 0.587393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343108 9.336433
2 0.587393 15.983784
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.340402378201927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9751 %
Double Excitation Contribution : 9.0249 %
||T1||/||T2|| : 3.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.949646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8293 %
Double Excitation Contribution : 97.1707 %
||T1||/||T2|| : 0.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.055544 |
| 4 1 | 2 1 | 2 | | -0.051984 |
| 4 1 | 3 1 | 3 | | -0.149828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8589
Printed all single excitations greater than 0.033641
Printed all double excitations greater than 0.197150
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343108 9.336433
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.584688027782732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9751 %
Double Excitation Contribution : 9.0249 %
||T1||/||T2|| : 3.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.949646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060083
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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= 0.701405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3431042518 9.3363416202
2 0.5790480921 15.7567001105
3 0.7014049303 19.0861990464
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.584691400389530
@@ 4 2 -7.348747560093883
@@ 4 3 -7.226390721860327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
||T1||/||T2|| : 6.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.294535 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8701
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8621 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1379 %
||T1||/||T2|| : 0.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.070375 |
| 4 1 | 3 1 | 3 | | -0.057923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.018570
Printed all double excitations greater than 0.199136
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= 0.701405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343104 9.336342
2 0.579048 15.756700
3 0.701405 19.086199
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.226390721860327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
||T1||/||T2|| : 6.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.294535 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8701
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8621 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1379 %
||T1||/||T2|| : 0.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.070375 |
| 4 1 | 3 1 | 3 | | -0.057923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.018570
Printed all double excitations greater than 0.199136
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= 0.579048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343104 9.336342
2 0.579048 15.756700
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.348747560093883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
||T1||/||T2|| : 6.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.294535 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8701
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= 0.343104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343104 9.336342
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.584691400389530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
||T1||/||T2|| : 6.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8901060545
Total MP2 energy: -7.9191798917
Total CC2 energy: -7.9192372183
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1532765 | 4.17086 | 33640.296 | 96.51 |
| ^1A1 | 2 | 0.2497593 | 6.79630 | 54815.837 | 96.14 |
| ^1A1 | 3 | 0.2718604 | 7.39770 | 59666.469 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1343063 | 3.65466 | 29476.815 | 99.52 |
| ^3A1 | 2 | 0.2259717 | 6.14900 | 49595.050 | 99.29 |
| ^3A1 | 3 | 0.2713352 | 7.38341 | 59551.185 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1917096 | 5.21668 | 42075.387 | 95.69 |
| ^1B1 | 2 | 0.2779343 | 7.56298 | 60999.520 | 95.72 |
| ^1B1 | 3 | 0.3567238 | 9.70695 | 78291.826 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1680330 | 4.57241 | 36878.988 | 99.48 |
| ^3B1 | 2 | 0.2672846 | 7.27318 | 58662.183 | 98.98 |
| ^3B1 | 3 | 0.3390835 | 9.22693 | 74420.224 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1917096 | 5.21668 | 42075.387 | 95.69 |
| ^1B2 | 2 | 0.2779343 | 7.56298 | 60999.520 | 95.72 |
| ^1B2 | 3 | 0.3567238 | 9.70695 | 78291.826 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1680330 | 4.57241 | 36878.988 | 99.48 |
| ^3B2 | 2 | 0.2672846 | 7.27318 | 58662.183 | 98.98 |
| ^3B2 | 3 | 0.3390835 | 9.22693 | 74420.224 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3513257 | 9.56006 | 77107.087 | 95.62 |
| ^1A2 | 2 | 0.7177781 | 19.53174 | 157534.093 | 0.05 |
| ^1A2 | 3 | 0.7859871 | 21.38780 | 172504.231 | 85.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3517978 | 9.57291 | 77210.693 | 99.22 |
| ^3A2 | 2 | 0.7175944 | 19.52674 | 157493.760 | 0.00 |
| ^3A2 | 3 | 0.7846623 | 21.35175 | 172213.476 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7659607489
2 ^1A1 -7.6694778842
3 ^1A1 -7.6473767805
1 ^3A1 -7.7849309680
2 ^3A1 -7.6932655418
3 ^3A1 -7.6479020543
1 ^1B1 -7.7275276469
2 ^1B1 -7.6413029533
3 ^1B1 -7.5625134079
1 ^3B1 -7.7512041853
2 ^3B1 -7.6519526432
3 ^3B1 -7.5801537232
1 ^1B2 -7.7275276469
2 ^1B2 -7.6413029533
3 ^1B2 -7.5625134079
1 ^3B2 -7.7512041853
2 ^3B2 -7.6519526432
3 ^3B2 -7.5801537232
1 ^1A2 -7.5679114766
2 ^1A2 -7.2014590691
3 ^1A2 -7.1332501003
1 ^3A2 -7.5674394116
2 ^3A2 -7.2016428388
3 ^3A2 -7.1345748800
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9192372183
Total CCSD energy: -7.9277956532
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1448433 | 3.94139 | 31789.430 | 91.58 |
| ^1A1 | 2 | 0.2416459 | 6.57552 | 53035.148 | 91.62 |
| ^1A1 | 3 | 0.2663095 | 7.24665 | 58448.186 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1319504 | 3.59055 | 28959.773 | 98.81 |
| ^3A1 | 2 | 0.2221259 | 6.04435 | 48750.989 | 98.37 |
| ^3A1 | 3 | 0.2655136 | 7.22499 | 58273.507 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
| ^1B1 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
| ^1B1 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
| ^3B1 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
| ^3B1 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
| ^1B2 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
| ^1B2 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
| ^3B2 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
| ^3B2 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3431076 | 9.33643 | 75303.419 | 90.98 |
| ^1A2 | 2 | 0.5873933 | 15.98378 | 128917.921 | 2.83 |
| ^1A2 | 3 | 0.7155446 | 19.47096 | 157043.877 | 8.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3431043 | 9.33634 | 75302.678 | 97.88 |
| ^3A2 | 2 | 0.5790481 | 15.75670 | 127086.366 | 0.00 |
| ^3A2 | 3 | 0.7014049 | 19.08620 | 153940.587 | 0.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7829523509
2 ^1A1 -7.6861497352
3 ^1A1 -7.6614861217
1 ^3A1 -7.7958452192
2 ^3A1 -7.7056698027
3 ^3A1 -7.6622820145
1 ^1B1 -7.7446302722
2 ^1B1 -7.6562140496
3 ^1B1 -7.5807955431
1 ^3B1 -7.7642922402
2 ^3B1 -7.6654398386
3 ^3B1 -7.5956783968
1 ^1B2 -7.7446302722
2 ^1B2 -7.6562140496
3 ^1B2 -7.5807955431
1 ^3B2 -7.7642922402
2 ^3B2 -7.6654398386
3 ^3B2 -7.5956783968
1 ^1A2 -7.5846880286
2 ^1A2 -7.3404023782
3 ^1A2 -7.2122510957
1 ^3A2 -7.5846914025
2 ^3A2 -7.3487475601
3 ^3A2 -7.2263907219
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9277956532
Total CC3 energy: -7.9277956522
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1448433 | 3.94139 | 31789.430 | 91.58 |
| ^1A1 | 2 | 0.2416459 | 6.57552 | 53035.148 | 91.62 |
| ^1A1 | 3 | 0.2663095 | 7.24665 | 58448.186 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1319504 | 3.59055 | 28959.772 | 98.81 |
| ^3A1 | 2 | 0.2221259 | 6.04435 | 48750.989 | 98.37 |
| ^3A1 | 3 | 0.2655136 | 7.22499 | 58273.508 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
| ^1B1 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
| ^1B1 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
| ^3B1 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
| ^3B1 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
| ^1B2 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
| ^1B2 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
| ^3B2 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
| ^3B2 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3431076 | 9.33643 | 75303.419 | 90.98 |
| ^1A2 | 2 | 0.5873933 | 15.98378 | 128917.921 | 2.83 |
| ^1A2 | 3 | 0.7155446 | 19.47096 | 157043.876 | 8.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3431043 | 9.33634 | 75302.678 | 97.88 |
| ^3A2 | 2 | 0.5790481 | 15.75670 | 127086.365 | 0.00 |
| ^3A2 | 3 | 0.7014049 | 19.08620 | 153940.587 | 0.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7829523483
2 ^1A1 -7.6861497334
3 ^1A1 -7.6614861205
1 ^3A1 -7.7958452194
2 ^3A1 -7.7056698008
3 ^3A1 -7.6622820123
1 ^1B1 -7.7446302713
2 ^1B1 -7.6562140487
3 ^1B1 -7.5807955423
1 ^3B1 -7.7642922386
2 ^3B1 -7.6654398364
3 ^3B1 -7.5956783946
1 ^1B2 -7.7446302713
2 ^1B2 -7.6562140487
3 ^1B2 -7.5807955423
1 ^3B2 -7.7642922386
2 ^3B2 -7.6654398364
3 ^3B2 -7.5956783946
1 ^1A2 -7.5846880278
2 ^1A2 -7.3404023782
3 ^1A2 -7.2122510957
1 ^3A2 -7.5846914004
2 ^3A2 -7.3487475601
3 ^3A2 -7.2263907219
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 280.618 46.305
Date and time (Linux) : Wed Oct 9 17:26:26 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 41 seconds
Total wall time used in DALTON: 46.43 seconds
Date and time (Linux) : Wed Oct 9 17:26:26 2019
Host name : nazare020.cluster
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