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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-33.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:24:13 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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 -0.41449314 Isotope 1
1 : 0.00000000 0.00000000 2.88550686 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 -0.4144931411
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.687345 0.000000 1.000000 0.000000
IC 2.687345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 188058.84 MHz ( 6.272968 cm-1)
@ Nuclear repulsion energy : 0.909090909091 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 1.64202744 4.17361717 13.92168836
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 0.34 seconds
Total CPU time used in HERMIT: 0.37 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
-2.481103 -0.577372 -0.171678 -0.073847
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 17:24:13 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.11 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.92932558126 7.42D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.965293
@ MULPOP Li 0.66; H -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98058247778 1.60D-01 -5.13D-02 2 0 0 0
Virial theorem: -V/T = 1.999289
@ MULPOP Li 0.47; H -0.47;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98460884438 2.44D-02 -4.03D-03 2 0 0 0
Virial theorem: -V/T = 2.005731
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98475782999 4.00D-03 -1.49D-04 2 0 0 0
Virial theorem: -V/T = 2.006265
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98476542816 9.70D-04 -7.60D-06 2 0 0 0
Virial theorem: -V/T = 2.006190
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98476604787 2.45D-04 -6.20D-07 2 0 0 0
Virial theorem: -V/T = 2.006173
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98476608457 3.08D-05 -3.67D-08 2 0 0 0
Virial theorem: -V/T = 2.006167
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98476608503 1.87D-06 -4.62D-10 2 0 0 0
Virial theorem: -V/T = 2.006167
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98476608503 2.99D-07 -1.05D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.984766085035 2.99D-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 -2.45922714 -0.29302602 -0.00392004 0.07347517 0.10182036
0.18312040 0.22605342 0.30935838 0.37639583 0.40904815
0.55561035 0.71620147 0.77338968 0.81016033 0.91422911
1.03438683 1.36517136 1.56982669 2.46601634 3.66873324
3.79262413 4.60803532
2 B1 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863
0.74885511 0.75188542 0.93641682 1.27836761 3.75381527
4.31879256
3 B2 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863
0.74885511 0.75188542 0.93641682 1.27836761 3.75381527
4.31879256
4 A2 0.22605342 0.71620147 0.77338968 3.66873324
E(LUMO) : -0.00392004 au (symmetry 1)
- E(HOMO) : -0.29302602 au (symmetry 1)
------------------------------------------
gap : 0.28910598 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.208 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.984766085035
@ Nuclear repulsion: 0.909090909091
@ Electronic energy: -8.893856994126
@ Final gradient norm: 0.000000298728
Date and time (Linux) : Wed Oct 9 17:24:13 2019
Host name : nazare087.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 0.9983 -0.0060 0.0240 0.0006 -0.0746 -0.0400 0.0000
2 Li :s -0.0057 0.5970 -0.2656 0.2384 -1.0280 -0.6077 0.0000
3 Li :s -0.0014 -0.0724 0.3818 -0.0362 -1.2472 -0.6052 -0.0000
4 Li :s 0.0043 -0.1899 -0.9477 0.1877 3.1202 0.9131 -0.0000
5 Li :pz -0.0754 0.5483 0.3717 -0.1055 0.3435 0.1905 0.0000
6 Li :pz 0.0358 -0.1996 -0.0570 -1.0708 0.3539 -1.3674 0.0000
7 Li :pz 0.0297 -0.1885 0.3347 1.4578 -0.2308 0.4568 -0.0000
8 Li :dxx 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 0.1172
9 Li :dyy 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 -0.1172
10 Li :dzz -0.0035 0.0110 -0.0162 0.0302 0.0947 -0.0339 -0.0000
11 Li :dxx -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 -0.5793
12 Li :dyy -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 0.5793
13 Li :dzz -0.0004 -0.0009 0.0208 -0.0638 -0.3460 0.3100 0.0000
14 Li :fxxz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 0.0238
15 Li :fyyz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 -0.0238
16 Li :fzzz 0.0007 0.0008 0.0016 0.0389 0.0005 0.0455 -0.0000
17 H :s -0.0032 0.6936 0.1198 -0.2210 -0.1162 0.3335 0.0000
18 H :s 0.0140 -0.0642 -0.0055 0.0582 0.1196 -0.2864 0.0000
19 H :s 0.0045 0.0647 0.0341 -0.0373 -0.2170 0.4722 -0.0000
21 H :pz -0.0060 -0.0097 -0.0004 0.0315 0.0353 -0.0162 0.0000
24 H :dzz -0.0001 0.0010 0.0001 -0.0038 -0.0073 0.0153 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0155 0.1162 -0.1351 0.0418 0.0000
2 Li :s 0.2792 0.0863 0.3992 -0.2851 0.0000
3 Li :s 1.4605 1.7442 0.2572 0.9119 -0.0000
4 Li :s 0.2902 -1.0527 1.6705 0.1220 -0.0000
5 Li :pz -1.6314 2.8681 1.6729 -0.6943 0.0000
6 Li :pz 4.7442 -0.5718 -1.0069 1.6934 0.0000
7 Li :pz -0.1759 -0.8797 -0.3249 0.1900 -0.0000
8 Li :dxx 0.0881 -0.0962 0.2152 -0.2807 0.6249
9 Li :dyy 0.0881 -0.0962 0.2152 -0.2807 -0.6249
10 Li :dzz -0.0944 -0.2969 0.2720 0.3877 -0.0000
11 Li :dxx -0.4172 0.1399 -0.6763 0.2310 -0.4042
12 Li :dyy -0.4172 0.1399 -0.6763 0.2310 0.4042
13 Li :dzz 1.1575 1.4200 -0.3124 0.1619 0.0000
14 Li :fxxz -0.1112 0.1298 0.0820 -0.0437 -0.2604
15 Li :fyyz -0.1112 0.1298 0.0820 -0.0437 0.2604
16 Li :fzzz -0.0962 0.1370 0.1164 0.0012 -0.0000
17 H :s -0.3622 -0.3383 -0.1327 -0.0360 -0.0000
18 H :s 0.4633 0.5086 0.4526 1.4855 0.0000
19 H :s -3.6922 -3.5373 -1.7490 -2.8621 -0.0000
20 H :pz -0.0033 -0.0117 -0.0242 -0.0258 -0.0000
21 H :pz 0.0066 0.0081 0.1121 0.2145 0.0000
22 H :dxx -0.0149 -0.0244 -0.0240 -0.0599 0.0018
23 H :dyy -0.0149 -0.0244 -0.0240 -0.0599 -0.0018
24 H :dzz -0.0149 -0.0142 -0.0237 -0.0703 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3698 0.3645 0.3522 -3.6721 -0.2778 0.0000 0.1450
2 Li :px -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615
3 Li :px 0.9545 -1.3088 -0.2053 0.6356 0.0684 -0.0000 -0.0325
4 Li :dxz 0.0184 0.0052 -0.2239 0.1177 -1.1301 -0.0000 0.8216
5 Li :dxz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363
6 Li :fxxx 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107
7 Li :fxyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107
8 Li :fxzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 -0.0000 0.4606
9 H :px -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044
10 H :px 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501
11 H :dxz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278
Orbital 8 9 10
1 Li :px -5.8759 -0.0707 -0.3380
2 Li :px 1.5875 0.0875 0.2807
3 Li :px 2.6798 0.0158 0.0994
4 Li :dxz -0.0080 -0.6117 -0.2773
5 Li :dxz 0.0119 -0.1062 0.1430
6 Li :fxxx 0.4340 0.0542 0.0117
7 Li :fxyy 0.4340 0.0542 0.0117
8 Li :fxzz 0.4281 -0.5656 -0.1126
9 H :px 0.0005 -0.1232 0.3484
10 H :px 0.0083 1.5034 -0.0190
11 H :dxz 0.0078 0.0002 -0.9842
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3698 0.3645 0.3522 -3.6721 -0.2778 -0.0000 0.1450
2 Li :py -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615
3 Li :py 0.9545 -1.3088 -0.2053 0.6356 0.0684 0.0000 -0.0325
4 Li :dyz 0.0184 0.0052 -0.2239 0.1177 -1.1301 0.0000 0.8216
5 Li :dyz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363
6 Li :fxxy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107
7 Li :fyyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107
8 Li :fyzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 0.0000 0.4606
9 H :py -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044
10 H :py 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501
11 H :dyz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278
Orbital 8 9 10
1 Li :py -5.8759 -0.0707 -0.3380
2 Li :py 1.5875 0.0875 0.2807
3 Li :py 2.6798 0.0158 0.0994
4 Li :dyz -0.0080 -0.6117 -0.2773
5 Li :dyz 0.0119 -0.1062 0.1430
6 Li :fxxy 0.4340 0.0542 0.0117
7 Li :fyyy 0.4340 0.0542 0.0117
8 Li :fyzz 0.4281 -0.5656 -0.1126
9 H :py 0.0005 -0.1232 0.3484
10 H :py 0.0083 1.5034 -0.0190
11 H :dyz 0.0078 0.0002 -0.9842
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2344 -1.2497 -0.7500 -0.0546
2 Li :dxy 1.1586 0.8084 0.4287 -0.0034
3 Li :fxyz -0.0477 0.5209 -0.8527 -0.1307
4 H :dxy 0.0003 -0.0035 0.0014 1.0104
Total CPU time used in SIRIUS : 0.28 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:13 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -8.0266543590200996
Iter. 1: Coupled cluster CC2 energy : -8.0266501829380008
Iter. 2: Coupled cluster CC2 energy : -8.0268212123894305
Iter. 3: Coupled cluster CC2 energy : -8.0268295110436654
Iter. 4: Coupled cluster CC2 energy : -8.0268249353634715
Iter. 5: Coupled cluster CC2 energy : -8.0268265423484433
Iter. 6: Coupled cluster CC2 energy : -8.0268266759128508
Iter. 7: Coupled cluster CC2 energy : -8.0268266156987931
Iter. 8: Coupled cluster CC2 energy : -8.0268266169463338
CC2 energy converged to within 0.10D-07 is -8.026826616946
Final 2-norm of the CC vector function: 4.56893200D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9847660850
Total MP2 energy: -8.0266543590
Total CC2 energy: -8.0268266169
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1332626870 3.6262621763
2 0.2343379755 6.3766606875
3 0.2491033341 6.7784465329
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893563929964739
@@ 1 2 -7.792488641402946
@@ 1 3 -7.777723282821285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5290 %
Double Excitation Contribution : 4.4710 %
||T1||/||T2|| : 4.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.917610 |
| 1 1 | 2 2 | 24 | | -0.210682 |
| 1 1 | 3 2 | 25 | | 0.239939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.100004 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.117523 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.079503 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.075855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3720 %
Double Excitation Contribution : 3.6280 %
||T1||/||T2|| : 5.1540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.832576 |
| 1 1 | 3 2 | 25 | | 0.509948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.057192 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.087864 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.084850 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.050316 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.039063 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.060157 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.040796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5755 %
Double Excitation Contribution : 4.4245 %
||T1||/||T2|| : 4.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.325317 |
| 1 1 | 2 2 | 24 | | -0.452550 |
| 1 1 | 3 2 | 25 | | 0.787343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.105784 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.053340 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.077146 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.048617 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068612 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.070812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042069
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1130571527 3.0764416196
2 0.2079649334 5.6590137057
3 0.2439211333 6.6374316752
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913769464254128
@@ 1 2 -7.818861683518900
@@ 1 3 -7.782905483645790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4687 %
Double Excitation Contribution (+/-): 0.0041 % / 0.5272 %
||T1||/||T2|| : 13.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.867948 |
| 1 1 | 2 2 | 24 | | -0.363117 |
| 1 1 | 4 2 | 26 | | 0.249009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.029762 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.015970 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031979 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.017214 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.0015 % / 0.7083 %
||T1||/||T2|| : 11.8266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.294234 |
| 1 1 | 2 2 | 24 | | 0.743032 |
| 1 1 | 3 2 | 25 | | 0.513364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049643 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024056 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.022799 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029846 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.020230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0465 %
Double Excitation Contribution (+/-): 0.0021 % / 0.9514 %
||T1||/||T2|| : 10.1919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.376443 |
| 1 1 | 2 2 | 24 | | -0.239570 |
| 1 1 | 3 2 | 25 | | 0.719825 |
| 1 1 | 4 2 | 26 | | 0.465539 |
| 1 1 | 8 2 | 30 | | -0.201877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043938 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025329 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035025 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.019773 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039728 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032509 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019530
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696446040 4.6162644982
2 0.2544277337 6.9233308154
3 0.3341256665 9.0920218861
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857182012961636
@@ 2 2 -7.772398883243812
@@ 2 3 -7.692700950424210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9388 %
Double Excitation Contribution : 5.0612 %
||T1||/||T2|| : 4.3311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.844338 |
| 2 1 | 2 2 | 13 | | 0.460156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096031 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.097231 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.081614 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075390 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.055881 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046794 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194873
Printed all double excitations greater than 0.044994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2893 %
Double Excitation Contribution : 4.7107 %
||T1||/||T2|| : 4.4976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.481060 |
| 2 1 | 2 2 | 13 | | 0.826798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051265 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.064862 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.086390 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089108 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080295 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9308 %
Double Excitation Contribution : 4.0692 %
||T1||/||T2|| : 4.8554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.965975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.041078 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.072151 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086478 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.074411 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.057591 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.080845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040344
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1556266758 4.2348172675
2 0.2491599824 6.7799880109
3 0.3091576038 8.4126063374
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.871199941183823
@@ 2 2 -7.777666634542240
@@ 2 3 -7.717669013184650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.0033 % / 0.6540 %
||T1||/||T2|| : 12.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.793520 |
| 2 1 | 2 2 | 13 | | 0.521220 |
| 2 1 | 3 2 | 14 | | 0.273745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.031312 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.036315 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027612 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.017387 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.032407 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016466 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9576 %
Double Excitation Contribution (+/-): 0.0026 % / 1.0397 %
||T1||/||T2|| : 9.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.586870 |
| 2 1 | 2 2 | 13 | | 0.749714 |
| 2 1 | 3 2 | 14 | | 0.217776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033907 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039429 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027068 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028664 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.033826 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026723 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2138 %
Double Excitation Contribution (+/-): 0.0026 % / 0.7836 %
||T1||/||T2|| : 11.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.330681 |
| 2 1 | 3 2 | 14 | | 0.921773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018177 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021974 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020040 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018243 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038070 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037996 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029488 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017733
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696446040 4.6162644982
2 0.2544277337 6.9233308154
3 0.3341256665 9.0920218861
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857182012961636
@@ 3 2 -7.772398883243811
@@ 3 3 -7.692700950424211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9388 %
Double Excitation Contribution : 5.0612 %
||T1||/||T2|| : 4.3311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.844338 |
| 3 1 | 2 2 | 13 | | 0.460156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096031 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.097231 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.081614 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075390 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.055881 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.046794 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.055802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194873
Printed all double excitations greater than 0.044994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2893 %
Double Excitation Contribution : 4.7107 %
||T1||/||T2|| : 4.4976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.481060 |
| 3 1 | 2 2 | 13 | | 0.826798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051265 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.064862 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.086390 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089108 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080295 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9308 %
Double Excitation Contribution : 4.0692 %
||T1||/||T2|| : 4.8554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.965975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.041078 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.072151 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.086478 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.074411 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.057591 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.080845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040344
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1556266758 4.2348172675
2 0.2491599824 6.7799880109
3 0.3091576038 8.4126063374
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.871199941183823
@@ 3 2 -7.777666634542241
@@ 3 3 -7.717669013184650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.0033 % / 0.6540 %
||T1||/||T2|| : 12.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.793520 |
| 3 1 | 2 2 | 13 | | 0.521220 |
| 3 1 | 3 2 | 14 | | 0.273745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.031312 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.036315 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.027612 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.017387 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.032407 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016466 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9576 %
Double Excitation Contribution (+/-): 0.0026 % / 1.0397 %
||T1||/||T2|| : 9.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.586870 |
| 3 1 | 2 2 | 13 | | 0.749714 |
| 3 1 | 3 2 | 14 | | 0.217776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033907 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039429 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027068 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028664 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.033826 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.026723 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2138 %
Double Excitation Contribution (+/-): 0.0026 % / 0.7836 %
||T1||/||T2|| : 11.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.330681 |
| 3 1 | 3 2 | 14 | | 0.921773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018177 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021974 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020040 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.018243 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038070 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.037996 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029488 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.032965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017733
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3288111188 8.9474056866
2 0.6526719764 17.7601079127
3 0.7377283090 20.0746084589
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.698015498129822
@@ 4 2 -7.374154640555104
@@ 4 3 -7.289098307939865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1099 %
Double Excitation Contribution : 4.8901 %
||T1||/||T2|| : 4.4101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.972493 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.099117 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.101521 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.094447 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.082762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0881 %
Double Excitation Contribution : 99.9119 %
||T1||/||T2|| : 0.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.029492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005935
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2283 %
Double Excitation Contribution : 96.7717 %
||T1||/||T2|| : 0.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.048802 |
| 4 1 | 2 2 | 6 | | 0.133843 |
| 4 1 | 3 2 | 7 | | 0.109485 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.694264 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.694273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.035935
Printed all double excitations greater than 0.196745
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3298328363 8.9752080343
2 0.6523627236 17.7516927149
3 0.7381094335 20.0849793844
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.696993780620577
@@ 4 2 -7.374463893393268
@@ 4 3 -7.288717183431959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1393 %
Double Excitation Contribution (+/-): 0.0023 % / 0.8584 %
||T1||/||T2|| : 10.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.992269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.042302 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.046118 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.038454 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.022409 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.041780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9100 %
Double Excitation Contribution (+/-): 0.0001 % / 98.0899 %
||T1||/||T2|| : 0.1395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.115057 |
| 4 1 | 3 2 | 7 | | -0.076491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.700262 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.700271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.027641
Printed all double excitations greater than 0.198081
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0268266169463338
Iter. 1: Coupled cluster CCSD energy : -8.0342529077893250
Iter. 2: Coupled cluster CCSD energy : -8.0374728305078058
Iter. 3: Coupled cluster CCSD energy : -8.0375495546989075
Iter. 4: Coupled cluster CCSD energy : -8.0375722436813142
Iter. 5: Coupled cluster CCSD energy : -8.0375925051410437
Iter. 6: Coupled cluster CCSD energy : -8.0375991108129412
Iter. 7: Coupled cluster CCSD energy : -8.0375991117199135
CCSD energy converged to within 0.10D-07 is -8.037599111720
Final 2-norm of the CC vector function: 1.13152506D-04
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0268266169
Total CCSD energy: -8.0375991117
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1243042721 3.3824913080
2 0.2263978814 6.1605997338
3 0.2430035921 6.6124641083
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913294839584786
@@ 1 2 -7.811201230367670
@@ 1 3 -7.794595519647886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9615 %
Double Excitation Contribution : 10.0385 %
||T1||/||T2|| : 2.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.885324 |
| 1 1 | 2 2 | 24 | | -0.217488 |
| 1 1 | 3 2 | 25 | | 0.236283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.116836 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.159607 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.136263 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.075655 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.189696
Printed all double excitations greater than 0.063367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3677 %
Double Excitation Contribution : 8.6323 %
||T1||/||T2|| : 3.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.797654 |
| 1 1 | 3 2 | 25 | | 0.514492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.085441 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060131 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117839 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105344 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090823 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073186 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115673 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.078895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2493 %
Double Excitation Contribution : 8.7507 %
||T1||/||T2|| : 3.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.336027 |
| 1 1 | 2 2 | 24 | | -0.455301 |
| 1 1 | 3 2 | 25 | | 0.752152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.113499 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.067298 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099484 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.079059 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.075576 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102331 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.063613 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.122390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059163
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1099239806 2.9911836706
2 0.2049714482 5.5775568283
3 0.2387773537 6.4974623130
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.927675131099363
@@ 1 2 -7.832627663548395
@@ 1 3 -7.798821757988067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6309 %
Double Excitation Contribution (+/-): 0.0061 % / 1.3629 %
||T1||/||T2|| : 8.4878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.875461 |
| 1 1 | 2 2 | 24 | | -0.343302 |
| 1 1 | 4 2 | 26 | | 0.227923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041764 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048032 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030447 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.064860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3387 %
Double Excitation Contribution (+/-): 0.0018 % / 1.6594 %
||T1||/||T2|| : 7.6938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.234014 |
| 1 1 | 2 2 | 24 | | 0.755062 |
| 1 1 | 3 2 | 25 | | 0.520714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064389 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.035838 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028714 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026537 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030369 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049378 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029049 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8120 %
Double Excitation Contribution (+/-): 0.0029 % / 2.1851 %
||T1||/||T2|| : 6.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.377475 |
| 1 1 | 2 2 | 24 | | -0.287424 |
| 1 1 | 3 2 | 25 | | 0.728317 |
| 1 1 | 4 2 | 26 | | 0.421300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050132 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.038591 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.049598 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.036525 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056196 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052561 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030140 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029584
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609044404 4.3784325490
2 0.2475199305 6.7353599298
3 0.3250442103 8.8449028913
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.876694671311866
@@ 2 2 -7.790079181171746
@@ 2 3 -7.712554901435727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6008 %
Double Excitation Contribution : 10.3992 %
||T1||/||T2|| : 2.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.808546 |
| 2 1 | 2 2 | 13 | | 0.462973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.111724 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.124410 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.116767 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070319 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.131862 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070757 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072075 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080096 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189315
Printed all double excitations greater than 0.064496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5020 %
Double Excitation Contribution : 9.4980 %
||T1||/||T2|| : 3.0868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.493746 |
| 2 1 | 2 2 | 13 | | 0.789081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076934 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076032 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.106949 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.115852 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.117647 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065533 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.190265
Printed all double excitations greater than 0.061638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4212 %
Double Excitation Contribution : 9.5788 %
||T1||/||T2|| : 3.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.933890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112013 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138215 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127086 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094041 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190180
Printed all double excitations greater than 0.061899
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1492117661 4.0602586949
2 0.2432453467 6.6190425877
3 0.3030940199 8.2476078285
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.888387345658534
@@ 2 2 -7.794353764970269
@@ 2 3 -7.734505091771991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0128 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9820 %
||T1||/||T2|| : 7.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.788676 |
| 2 1 | 2 2 | 13 | | 0.523239 |
| 2 1 | 3 2 | 14 | | 0.259823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047514 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.054704 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049275 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031181 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059712 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029588 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032610 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032885 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6877 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3085 %
||T1||/||T2|| : 6.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.582917 |
| 2 1 | 2 2 | 13 | | 0.749256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038377 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046124 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038210 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049080 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.046976 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053368 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047414 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.055886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9358 %
Double Excitation Contribution (+/-): 0.0033 % / 2.0609 %
||T1||/||T2|| : 6.8880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.294882 |
| 2 1 | 3 2 | 14 | | 0.927696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031044 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.058828 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060979 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052385 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609044404 4.3784325490
2 0.2475199305 6.7353599298
3 0.3250442103 8.8449028913
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.876694671311864
@@ 3 2 -7.790079181171749
@@ 3 3 -7.712554901435727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6008 %
Double Excitation Contribution : 10.3992 %
||T1||/||T2|| : 2.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.808546 |
| 3 1 | 2 2 | 13 | | 0.462973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.111724 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.124410 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.116767 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070319 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.131862 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.070757 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072075 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080096 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.189315
Printed all double excitations greater than 0.064496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5020 %
Double Excitation Contribution : 9.4980 %
||T1||/||T2|| : 3.0868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.493746 |
| 3 1 | 2 2 | 13 | | 0.789081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076934 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076032 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.106949 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.115852 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.117647 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065533 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.190265
Printed all double excitations greater than 0.061638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4212 %
Double Excitation Contribution : 9.5788 %
||T1||/||T2|| : 3.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.933890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112013 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138215 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127086 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094041 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190180
Printed all double excitations greater than 0.061899
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1492117661 4.0602586949
2 0.2432453467 6.6190425877
3 0.3030940199 8.2476078285
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.888387345658535
@@ 3 2 -7.794353764970271
@@ 3 3 -7.734505091771992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0128 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9820 %
||T1||/||T2|| : 7.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.788676 |
| 3 1 | 2 2 | 13 | | 0.523239 |
| 3 1 | 3 2 | 14 | | 0.259823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047514 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.054704 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049275 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031181 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059712 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029588 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032610 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.032885 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6877 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3085 %
||T1||/||T2|| : 6.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.582917 |
| 3 1 | 2 2 | 13 | | 0.749256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038377 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046124 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038210 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049080 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.046976 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053368 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047414 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.055886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9358 %
Double Excitation Contribution (+/-): 0.0033 % / 2.0609 %
||T1||/||T2|| : 6.8880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.294882 |
| 3 1 | 3 2 | 14 | | 0.927696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031044 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.058828 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.060979 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052385 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3209042747 8.7322495132
2 0.5566537898 15.1473201449
3 0.6739014686 18.3377917820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.716694837029519
@@ 4 2 -7.480945321966730
@@ 4 3 -7.363697643108896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1209 %
Double Excitation Contribution : 9.8791 %
||T1||/||T2|| : 3.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.946366 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.124327 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.139786 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132028 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.079680 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189864
Printed all double excitations greater than 0.062862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9054 %
Double Excitation Contribution : 99.0946 %
||T1||/||T2|| : 0.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.093109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436097 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370577 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.308901 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370578 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.257160 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.232293 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.308901 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.232293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.019030
Printed all double excitations greater than 0.199093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3521 %
Double Excitation Contribution : 97.6479 %
||T1||/||T2|| : 0.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.044233 |
| 4 1 | 3 2 | 7 | | -0.146287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.529240 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.529751 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.320803 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.320800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8888
Printed all single excitations greater than 0.030673
Printed all double excitations greater than 0.197634
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3207486780 8.7280155115
2 0.5501099564 14.9692533827
3 0.6546467161 17.8138433140
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.716850433736270
@@ 4 2 -7.487489155270046
@@ 4 3 -7.382952395605537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5849 %
Double Excitation Contribution (+/-): 0.0030 % / 2.4121 %
||T1||/||T2|| : 6.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984452 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.063634 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.071800 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.066958 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041121 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0060 % / 99.9940 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.440864 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375151 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.323830 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375151 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.268014 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249437 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.323830 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
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 : 17.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4723 %
Double Excitation Contribution (+/-): 0.0037 % / 99.5240 %
||T1||/||T2|| : 0.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.048507 |
| 4 1 | 3 2 | 7 | | -0.047133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.522341 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.375267 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.522341 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.375267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.013745
Printed all double excitations greater than 0.199527
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -8.0375991117199135
Iter. 1: Coupled cluster CC3 energy : -8.0376614958253505
Iter. 2: Coupled cluster CC3 energy : -8.0376737705358625
Iter. 3: Coupled cluster CC3 energy : -8.0376804463405591
Iter. 4: Coupled cluster CC3 energy : -8.0376822932881815
Iter. 5: Coupled cluster CC3 energy : -8.0376821260771845
Iter. 6: Coupled cluster CC3 energy : -8.0376819633219210
Iter. 7: Coupled cluster CC3 energy : -8.0376819878545263
Iter. 8: Coupled cluster CC3 energy : -8.0376820089207399
Iter. 9: Coupled cluster CC3 energy : -8.0376820107856570
CC3 energy converged to within 0.10D-07 is -8.037682010786
Final 2-norm of the CC vector function: 1.78324111D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0375991117
Total CC3 energy: -8.0376820108
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1576
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.243004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1240409238 3.3753252346
2 0.2263964392 6.1605604903
3 0.2428971231 6.6095669395
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913641087011277
@@ 1 2 -7.811285571607129
@@ 1 3 -7.794784887711907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8125 %
Double Excitation Contribution : 10.1875 %
||T1||/||T2|| : 2.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.884201 |
| 1 1 | 2 2 | 24 | | -0.217932 |
| 1 1 | 3 2 | 25 | | 0.236760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189539
Printed all double excitations greater than 0.063836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.797417 |
| 1 1 | 3 2 | 25 | | 0.514265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086070 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060659 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118396 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105412 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091243 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073438 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115926 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.079060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1505 %
Double Excitation Contribution : 8.8495 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.337296 |
| 1 1 | 2 2 | 24 | | -0.453899 |
| 1 1 | 3 2 | 25 | | 0.751753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.114349 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.067656 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100419 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.079575 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.075780 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103095 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.063923 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.122876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059496
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= 0.242897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124041 3.375325
2 0.226396 6.160561
3 0.242897 6.609567
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 -7.794784884522203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8125 %
Double Excitation Contribution : 10.1875 %
||T1||/||T2|| : 2.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.884201 |
| 1 1 | 2 2 | 24 | | -0.217932 |
| 1 1 | 3 2 | 25 | | 0.236760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189539
Printed all double excitations greater than 0.063836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.797417 |
| 1 1 | 3 2 | 25 | | 0.514265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086070 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060659 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118396 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105412 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091243 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073438 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115926 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.079060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1505 %
Double Excitation Contribution : 8.8495 %
||T1||/||T2|| : 3.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.337296 |
| 1 1 | 2 2 | 24 | | -0.453899 |
| 1 1 | 3 2 | 25 | | 0.751753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.114349 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.067656 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.100419 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.079575 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.075780 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103095 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.063923 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.122876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059496
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= 0.226396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124042 3.375350
2 0.226397 6.160563
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 -7.811285470961531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8125 %
Double Excitation Contribution : 10.1875 %
||T1||/||T2|| : 2.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.884201 |
| 1 1 | 2 2 | 24 | | -0.217932 |
| 1 1 | 3 2 | 25 | | 0.236760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189539
Printed all double excitations greater than 0.063836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3111 %
Double Excitation Contribution : 8.6889 %
||T1||/||T2|| : 3.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.797417 |
| 1 1 | 3 2 | 25 | | 0.514264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086070 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.060659 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118396 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105412 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091243 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.073438 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.115926 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.079060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.191114
Printed all double excitations greater than 0.058954
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124047 3.375498
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.913634744406389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8125 %
Double Excitation Contribution : 10.1875 %
||T1||/||T2|| : 2.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.884201 |
| 1 1 | 2 2 | 24 | | -0.217932 |
| 1 1 | 3 2 | 25 | | 0.236760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.117960 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.160939 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.137269 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.076229 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.140840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189539
Printed all double excitations greater than 0.063836
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.238777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1098783432 2.9899418141
2 0.2049909490 5.5780874720
3 0.2387398804 6.4964426111
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.927803667551071
@@ 1 2 -7.832691061814849
@@ 1 3 -7.798942130413169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.0065 % / 1.3792 %
||T1||/||T2|| : 8.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.875407 |
| 1 1 | 2 2 | 24 | | -0.343139 |
| 1 1 | 4 2 | 26 | | 0.227511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3220 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6761 %
||T1||/||T2|| : 7.6547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.232905 |
| 1 1 | 2 2 | 24 | | 0.754970 |
| 1 1 | 3 2 | 25 | | 0.521011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064824 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036128 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028904 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026625 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030464 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049457 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029273 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7877 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2092 %
||T1||/||T2|| : 6.6485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.377950 |
| 1 1 | 2 2 | 24 | | -0.288210 |
| 1 1 | 3 2 | 25 | | 0.728482 |
| 1 1 | 4 2 | 26 | | 0.419969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050502 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.039134 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.049842 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.036640 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056559 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052834 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030319 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029747
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= 0.238740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109878 2.989942
2 0.204991 5.578087
3 0.238740 6.496443
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 -7.798942130918231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.0065 % / 1.3792 %
||T1||/||T2|| : 8.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.875407 |
| 1 1 | 2 2 | 24 | | -0.343139 |
| 1 1 | 4 2 | 26 | | 0.227511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3220 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6761 %
||T1||/||T2|| : 7.6547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.232905 |
| 1 1 | 2 2 | 24 | | 0.754970 |
| 1 1 | 3 2 | 25 | | 0.521011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064824 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036128 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028904 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026625 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030464 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049457 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029273 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7877 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2092 %
||T1||/||T2|| : 6.6485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.377950 |
| 1 1 | 2 2 | 24 | | -0.288210 |
| 1 1 | 3 2 | 25 | | 0.728482 |
| 1 1 | 4 2 | 26 | | 0.419969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.050502 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.039134 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.049842 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.036640 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056559 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052834 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030319 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029747
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= 0.204991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109878 2.989932
2 0.204990 5.578075
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 -7.832691530475492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.0065 % / 1.3792 %
||T1||/||T2|| : 8.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.875408 |
| 1 1 | 2 2 | 24 | | -0.343138 |
| 1 1 | 4 2 | 26 | | 0.227511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3220 %
Double Excitation Contribution (+/-): 0.0019 % / 1.6761 %
||T1||/||T2|| : 7.6547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.232904 |
| 1 1 | 2 2 | 24 | | 0.754970 |
| 1 1 | 3 2 | 25 | | 0.521011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.064824 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.036128 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028904 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.026625 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.030464 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.049457 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.029273 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025908
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109877 2.989904
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.927805069713522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.0065 % / 1.3792 %
||T1||/||T2|| : 8.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.875408 |
| 1 1 | 2 2 | 24 | | -0.343138 |
| 1 1 | 4 2 | 26 | | 0.227511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042018 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048392 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.030553 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.065160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.325044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607754435 4.3749223638
2 0.2474301902 6.7329179716
3 0.3250199889 8.8442437927
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.876906567316613
@@ 2 2 -7.790251820550590
@@ 2 3 -7.712662021929307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.807490 |
| 2 1 | 2 2 | 13 | | 0.463568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4093 %
Double Excitation Contribution : 9.5907 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.494674 |
| 2 1 | 2 2 | 13 | | 0.787878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3418 %
Double Excitation Contribution : 9.6582 %
||T1||/||T2|| : 3.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.933533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062155
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= 0.325020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160775 4.374922
2 0.247430 6.732918
3 0.325020 8.844244
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 -7.712662021488935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.807490 |
| 2 1 | 2 2 | 13 | | 0.463568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4093 %
Double Excitation Contribution : 9.5907 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.494674 |
| 2 1 | 2 2 | 13 | | 0.787878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3418 %
Double Excitation Contribution : 9.6582 %
||T1||/||T2|| : 3.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.933533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062155
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= 0.247430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160779 4.375006
2 0.247433 6.732983
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.790249447690364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.807500 |
| 2 1 | 2 2 | 13 | | 0.463552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4092 %
Double Excitation Contribution : 9.5908 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.494658 |
| 2 1 | 2 2 | 13 | | 0.787887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077365 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076323 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107876 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116444 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118263 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061938
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160782 4.375096
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.876900181345897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.807500 |
| 2 1 | 2 2 | 13 | | 0.463552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.303094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1491470163 4.0584967641
2 0.2432004225 6.6178201369
3 0.3030684500 8.2469120354
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.888534994494469
@@ 2 2 -7.794481588277010
@@ 2 3 -7.734613560767187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.788250 |
| 2 1 | 2 2 | 13 | | 0.523667 |
| 2 1 | 3 2 | 14 | | 0.259634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6640 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3319 %
||T1||/||T2|| : 6.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.583397 |
| 2 1 | 2 2 | 13 | | 0.748835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9129 %
Double Excitation Contribution (+/-): 0.0035 % / 2.0836 %
||T1||/||T2|| : 6.8494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.293967 |
| 2 1 | 3 2 | 14 | | 0.927865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028893
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= 0.303068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149147 4.058497
2 0.243200 6.617820
3 0.303068 8.246912
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 -7.734613561152032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.788250 |
| 2 1 | 2 2 | 13 | | 0.523667 |
| 2 1 | 3 2 | 14 | | 0.259634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6640 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3319 %
||T1||/||T2|| : 6.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.583397 |
| 2 1 | 2 2 | 13 | | 0.748835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9129 %
Double Excitation Contribution (+/-): 0.0035 % / 2.0836 %
||T1||/||T2|| : 6.8494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.293967 |
| 2 1 | 3 2 | 14 | | 0.927865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028893
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= 0.243200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149147 4.058484
2 0.243200 6.617801
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.794482304320528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.788253 |
| 2 1 | 2 2 | 13 | | 0.523663 |
| 2 1 | 3 2 | 14 | | 0.259633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6640 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3319 %
||T1||/||T2|| : 6.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | -0.583393 |
| 2 1 | 2 2 | 13 | | 0.748838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149146 4.058466
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.888536112769166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.788253 |
| 2 1 | 2 2 | 13 | | 0.523663 |
| 2 1 | 3 2 | 14 | | 0.259633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.325044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607754435 4.3749223638
2 0.2474301902 6.7329179716
3 0.3250199889 8.8442437927
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.876906567316612
@@ 3 2 -7.790251820550589
@@ 3 3 -7.712662021929308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.807490 |
| 3 1 | 2 2 | 13 | | 0.463568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4093 %
Double Excitation Contribution : 9.5907 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.494674 |
| 3 1 | 2 2 | 13 | | 0.787878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3418 %
Double Excitation Contribution : 9.6582 %
||T1||/||T2|| : 3.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.933533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062155
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= 0.325020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160775 4.374922
2 0.247430 6.732918
3 0.325020 8.844244
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 -7.712662021488936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.807490 |
| 3 1 | 2 2 | 13 | | 0.463568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112614 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125005 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117326 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070565 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132151 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071571 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072710 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080747 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4093 %
Double Excitation Contribution : 9.5907 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.494674 |
| 3 1 | 2 2 | 13 | | 0.787878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077368 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076326 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107874 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116443 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118261 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3418 %
Double Excitation Contribution : 9.6582 %
||T1||/||T2|| : 3.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.933533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.112937 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.138922 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.127719 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.094376 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.149825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062155
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= 0.247430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160779 4.375006
2 0.247433 6.732983
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.790249447690362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.807500 |
| 3 1 | 2 2 | 13 | | 0.463552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4092 %
Double Excitation Contribution : 9.5908 %
||T1||/||T2|| : 3.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.494658 |
| 3 1 | 2 2 | 13 | | 0.787887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077365 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076323 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.107876 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.116444 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.118263 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.065797 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.129725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061938
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160782 4.375096
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.876900181345897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.807500 |
| 3 1 | 2 2 | 13 | | 0.463552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.112616 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.125006 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.117327 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070566 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.132153 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071569 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.072708 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080744 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.078791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189201
Printed all double excitations greater than 0.064829
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.303094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1491470163 4.0584967641
2 0.2432004225 6.6178201369
3 0.3030684500 8.2469120354
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.888534994494468
@@ 3 2 -7.794481588277008
@@ 3 3 -7.734613560767187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.788250 |
| 3 1 | 2 2 | 13 | | 0.523667 |
| 3 1 | 3 2 | 14 | | 0.259634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6640 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3319 %
||T1||/||T2|| : 6.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.583397 |
| 3 1 | 2 2 | 13 | | 0.748835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9129 %
Double Excitation Contribution (+/-): 0.0035 % / 2.0836 %
||T1||/||T2|| : 6.8494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.293967 |
| 3 1 | 3 2 | 14 | | 0.927865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028893
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= 0.303068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149147 4.058497
2 0.243200 6.617820
3 0.303068 8.246912
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 -7.734613561152032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.788250 |
| 3 1 | 2 2 | 13 | | 0.523667 |
| 3 1 | 3 2 | 14 | | 0.259634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047938 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029945 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6640 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3319 %
||T1||/||T2|| : 6.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.583397 |
| 3 1 | 2 2 | 13 | | 0.748835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9129 %
Double Excitation Contribution (+/-): 0.0035 % / 2.0836 %
||T1||/||T2|| : 6.8494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.293967 |
| 3 1 | 3 2 | 14 | | 0.927865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031166 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.059330 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.061321 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.052660 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.062272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028893
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= 0.243200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149147 4.058484
2 0.243200 6.617801
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.794482304320527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.788253 |
| 3 1 | 2 2 | 13 | | 0.523663 |
| 3 1 | 3 2 | 14 | | 0.259633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6640 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3319 %
||T1||/||T2|| : 6.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | -0.583393 |
| 3 1 | 2 2 | 13 | | 0.748838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038699 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046367 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038401 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049229 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.047413 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.053700 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.047705 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149146 4.058466
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.888536112769166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9901 %
Double Excitation Contribution (+/-): 0.0055 % / 2.0044 %
||T1||/||T2|| : 6.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.788253 |
| 3 1 | 2 2 | 13 | | 0.523663 |
| 3 1 | 3 2 | 14 | | 0.259633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.047939 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.055014 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.049551 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031312 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.059881 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029944 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032902 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033161 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028354
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.673901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208550364 8.7309096724
2 0.5540677771 15.0769511601
3 0.6714096270 18.2699853230
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.716826974340976
@@ 4 2 -7.483614233720085
@@ 4 3 -7.366272383768328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0293 %
Double Excitation Contribution : 9.9707 %
||T1||/||T2|| : 3.0049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945877 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125361 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140533 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132654 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080019 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8810 %
Double Excitation Contribution : 99.1190 %
||T1||/||T2|| : 0.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.091739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436620 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371967 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.307153 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371967 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.258678 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.231878 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.307153 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.231878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.018772
Printed all double excitations greater than 0.199117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2338 %
Double Excitation Contribution : 97.7662 %
||T1||/||T2|| : 0.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.043284 |
| 4 1 | 3 2 | 7 | | -0.142514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.529722 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.532873 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.319445 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.319440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8893
Printed all single excitations greater than 0.029892
Printed all double excitations greater than 0.197754
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= 0.671410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320855 8.730911
2 0.554069 15.076997
3 0.671411 18.270029
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.366270760659124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0293 %
Double Excitation Contribution : 9.9707 %
||T1||/||T2|| : 3.0049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945877 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125361 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140533 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132654 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080019 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8810 %
Double Excitation Contribution : 99.1190 %
||T1||/||T2|| : 0.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.091739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436620 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371967 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.307153 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371967 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.258678 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.231878 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.307153 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.231878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.018772
Printed all double excitations greater than 0.199117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2338 %
Double Excitation Contribution : 97.7662 %
||T1||/||T2|| : 0.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.043284 |
| 4 1 | 3 2 | 7 | | -0.142514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.529723 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.532873 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.319445 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.319440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8893
Printed all single excitations greater than 0.029892
Printed all double excitations greater than 0.197754
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= 0.554069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320858 8.730993
2 0.554146 15.079083
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.483535905833465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0293 %
Double Excitation Contribution : 9.9707 %
||T1||/||T2|| : 3.0049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125363 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140534 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132655 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.080019 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8813 %
Double Excitation Contribution : 99.1187 %
||T1||/||T2|| : 0.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.091756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.436608 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.371947 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.307178 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.371947 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.258668 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.231883 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.307178 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.231883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.018775
Printed all double excitations greater than 0.199117
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320864 8.731148
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.716818218469165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0352 %
Double Excitation Contribution : 9.9648 %
||T1||/||T2|| : 3.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.945909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.125291 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.140476 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.132617 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.079995 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.150889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.189774
Printed all double excitations greater than 0.063134
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.654647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3207272888 8.7274334832
2 0.5474380237 14.8965463953
3 0.6521230151 17.7451699167
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.716954721945985
@@ 4 2 -7.490243987038888
@@ 4 3 -7.385558995661217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5594 %
Double Excitation Contribution (+/-): 0.0032 % / 2.4373 %
||T1||/||T2|| : 6.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0058 % / 99.9942 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.441112 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376544 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.321891 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376544 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.269954 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249072 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.321891 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
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 : 17.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4574 %
Double Excitation Contribution (+/-): 0.0037 % / 99.5389 %
||T1||/||T2|| : 0.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.048071 |
| 4 1 | 3 2 | 7 | | -0.046072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.524769 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.371119 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200823 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.524769 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.371119 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.200823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.013526
Printed all double excitations greater than 0.199542
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= 0.652123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320727 8.727432
2 0.547440 14.896594
3 0.652125 17.745215
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.385557333671908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5594 %
Double Excitation Contribution (+/-): 0.0032 % / 2.4373 %
||T1||/||T2|| : 6.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0058 % / 99.9942 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.441112 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376544 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.321891 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376544 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.269954 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249072 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.321891 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
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 : 17.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4574 %
Double Excitation Contribution (+/-): 0.0037 % / 99.5389 %
||T1||/||T2|| : 0.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.048071 |
| 4 1 | 3 2 | 7 | | -0.046072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.524769 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.371119 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.200823 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.524769 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.371119 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.200823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.013526
Printed all double excitations greater than 0.199542
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= 0.547440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320725 8.727376
2 0.547511 14.898524
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.490171297864848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5594 %
Double Excitation Contribution (+/-): 0.0032 % / 2.4373 %
||T1||/||T2|| : 6.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0059 % / 99.9941 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.441096 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.376525 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.321914 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.376525 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.269950 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.249084 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.321914 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.249084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
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= 0.320725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320721 8.727265
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.716960919822661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5594 %
Double Excitation Contribution (+/-): 0.0032 % / 2.4373 %
||T1||/||T2|| : 6.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.984321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.064247 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.072246 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.067354 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041309 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.078313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031245
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9847660850
Total MP2 energy: -8.0266543590
Total CC2 energy: -8.0268266169
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1332627 | 3.62626 | 29247.779 | 95.53 |
| ^1A1 | 2 | 0.2343380 | 6.37666 | 51431.240 | 96.37 |
| ^1A1 | 3 | 0.2491033 | 6.77845 | 54671.862 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1130572 | 3.07644 | 24813.177 | 99.47 |
| ^3A1 | 2 | 0.2079649 | 5.65901 | 45643.027 | 99.29 |
| ^3A1 | 3 | 0.2439211 | 6.63743 | 53534.500 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1696446 | 4.61626 | 37232.687 | 94.94 |
| ^1B1 | 2 | 0.2544277 | 6.92333 | 55840.433 | 95.29 |
| ^1B1 | 3 | 0.3341257 | 9.09202 | 73332.107 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1556267 | 4.23482 | 34156.107 | 99.34 |
| ^3B1 | 2 | 0.2491600 | 6.77999 | 54684.295 | 98.96 |
| ^3B1 | 3 | 0.3091576 | 8.41261 | 67852.250 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1696446 | 4.61626 | 37232.687 | 94.94 |
| ^1B2 | 2 | 0.2544277 | 6.92333 | 55840.433 | 95.29 |
| ^1B2 | 3 | 0.3341257 | 9.09202 | 73332.107 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1556267 | 4.23482 | 34156.107 | 99.34 |
| ^3B2 | 2 | 0.2491600 | 6.77999 | 54684.295 | 98.96 |
| ^3B2 | 3 | 0.3091576 | 8.41261 | 67852.250 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3288111 | 8.94741 | 72165.698 | 95.11 |
| ^1A2 | 2 | 0.6526720 | 17.76011 | 143244.940 | 0.09 |
| ^1A2 | 3 | 0.7377283 | 20.07461 | 161912.647 | 3.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3298328 | 8.97521 | 72389.939 | 99.14 |
| ^3A2 | 2 | 0.6523627 | 17.75169 | 143177.067 | 0.00 |
| ^3A2 | 3 | 0.7381094 | 20.08498 | 161996.294 | 1.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8935639300
2 ^1A1 -7.7924886414
3 ^1A1 -7.7777232828
1 ^3A1 -7.9137694643
2 ^3A1 -7.8188616835
3 ^3A1 -7.7829054836
1 ^1B1 -7.8571820130
2 ^1B1 -7.7723988832
3 ^1B1 -7.6927009504
1 ^3B1 -7.8711999412
2 ^3B1 -7.7776666345
3 ^3B1 -7.7176690132
1 ^1B2 -7.8571820130
2 ^1B2 -7.7723988832
3 ^1B2 -7.6927009504
1 ^3B2 -7.8711999412
2 ^3B2 -7.7776666345
3 ^3B2 -7.7176690132
1 ^1A2 -7.6980154981
2 ^1A2 -7.3741546406
3 ^1A2 -7.2890983079
1 ^3A2 -7.6969937806
2 ^3A2 -7.3744638934
3 ^3A2 -7.2887171834
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0268266169
Total CCSD energy: -8.0375991117
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1243043 | 3.38249 | 27281.634 | 89.96 |
| ^1A1 | 2 | 0.2263979 | 6.16060 | 49688.591 | 91.37 |
| ^1A1 | 3 | 0.2430036 | 6.61246 | 53333.123 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1099240 | 2.99118 | 24125.525 | 98.63 |
| ^3A1 | 2 | 0.2049714 | 5.57756 | 44986.033 | 98.34 |
| ^3A1 | 3 | 0.2387774 | 6.49746 | 52405.571 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1609044 | 4.37843 | 35314.442 | 89.60 |
| ^1B1 | 2 | 0.2475199 | 6.73536 | 54324.345 | 90.50 |
| ^1B1 | 3 | 0.3250442 | 8.84490 | 71338.958 | 90.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1492118 | 4.06026 | 32748.197 | 98.01 |
| ^3B1 | 2 | 0.2432453 | 6.61904 | 53386.182 | 97.69 |
| ^3B1 | 3 | 0.3030940 | 8.24761 | 66521.448 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1609044 | 4.37843 | 35314.442 | 89.60 |
| ^1B2 | 2 | 0.2475199 | 6.73536 | 54324.345 | 90.50 |
| ^1B2 | 3 | 0.3250442 | 8.84490 | 71338.958 | 90.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1492118 | 4.06026 | 32748.197 | 98.01 |
| ^3B2 | 2 | 0.2432453 | 6.61904 | 53386.182 | 97.69 |
| ^3B2 | 3 | 0.3030940 | 8.24761 | 66521.448 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3209043 | 8.73225 | 70430.347 | 90.12 |
| ^1A2 | 2 | 0.5566538 | 15.14732 | 122171.384 | 0.91 |
| ^1A2 | 3 | 0.6739015 | 18.33779 | 147904.275 | 2.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3207487 | 8.72802 | 70396.197 | 97.58 |
| ^3A2 | 2 | 0.5501100 | 14.96925 | 120735.179 | 0.00 |
| ^3A2 | 3 | 0.6546467 | 17.81384 | 143678.345 | 0.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9132948396
2 ^1A1 -7.8112012304
3 ^1A1 -7.7945955196
1 ^3A1 -7.9276751311
2 ^3A1 -7.8326276635
3 ^3A1 -7.7988217580
1 ^1B1 -7.8766946713
2 ^1B1 -7.7900791812
3 ^1B1 -7.7125549014
1 ^3B1 -7.8883873457
2 ^3B1 -7.7943537650
3 ^3B1 -7.7345050918
1 ^1B2 -7.8766946713
2 ^1B2 -7.7900791812
3 ^1B2 -7.7125549014
1 ^3B2 -7.8883873457
2 ^3B2 -7.7943537650
3 ^3B2 -7.7345050918
1 ^1A2 -7.7166948370
2 ^1A2 -7.4809453220
3 ^1A2 -7.3636976431
1 ^3A2 -7.7168504337
2 ^3A2 -7.4874891553
3 ^3A2 -7.3829523956
Total SCF energy: -7.9847660850
Total RSTAR energy: -8.0375991117
Total CC3 energy: -8.0376820108
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1240473 | 3.37550 | 27225.228 | 89.81 |
| ^1A1 | 2 | 0.2263965 | 6.16056 | 49688.297 | 91.31 |
| ^1A1 | 3 | 0.2428971 | 6.60957 | 53309.757 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1098769 | 2.98990 | 24115.201 | 98.61 |
| ^3A1 | 2 | 0.2049905 | 5.57807 | 44990.210 | 98.32 |
| ^3A1 | 3 | 0.2387399 | 6.49644 | 52397.347 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1607818 | 4.37510 | 35287.532 | 89.49 |
| ^1B1 | 2 | 0.2474326 | 6.73298 | 54305.170 | 90.41 |
| ^1B1 | 3 | 0.3250200 | 8.84424 | 71333.642 | 90.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1491459 | 4.05847 | 32733.741 | 97.99 |
| ^3B1 | 2 | 0.2431997 | 6.61780 | 53376.165 | 97.66 |
| ^3B1 | 3 | 0.3030684 | 8.24691 | 66515.836 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1607818 | 4.37510 | 35287.532 | 89.49 |
| ^1B2 | 2 | 0.2474326 | 6.73298 | 54305.170 | 90.41 |
| ^1B2 | 3 | 0.3250200 | 8.84424 | 71333.642 | 90.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1491459 | 4.05847 | 32733.741 | 97.99 |
| ^3B2 | 2 | 0.2431997 | 6.61780 | 53376.165 | 97.66 |
| ^3B2 | 3 | 0.3030684 | 8.24691 | 66515.836 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3208638 | 8.73115 | 70421.462 | 90.04 |
| ^1A2 | 2 | 0.5541461 | 15.07908 | 121621.011 | 0.88 |
| ^1A2 | 3 | 0.6714113 | 18.27003 | 147357.735 | 2.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3207211 | 8.72726 | 70390.143 | 97.56 |
| ^3A2 | 2 | 0.5475107 | 14.89852 | 120164.711 | 0.00 |
| ^3A2 | 3 | 0.6521247 | 17.74522 | 143124.822 | 0.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9136347444
2 ^1A1 -7.8112854710
3 ^1A1 -7.7947848845
1 ^3A1 -7.9278050697
2 ^3A1 -7.8326915305
3 ^3A1 -7.7989421309
1 ^1B1 -7.8769001813
2 ^1B1 -7.7902494477
3 ^1B1 -7.7126620215
1 ^3B1 -7.8885361128
2 ^3B1 -7.7944823043
3 ^3B1 -7.7346135612
1 ^1B2 -7.8769001813
2 ^1B2 -7.7902494477
3 ^1B2 -7.7126620215
1 ^3B2 -7.8885361128
2 ^3B2 -7.7944823043
3 ^3B2 -7.7346135612
1 ^1A2 -7.7168182185
2 ^1A2 -7.4835359058
3 ^1A2 -7.3662707607
1 ^3A2 -7.7169609198
2 ^3A2 -7.4901712979
3 ^3A2 -7.3855573337
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 625.948 110.652
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 27 seconds
Total wall time used in DALTON: 1 minute 51 seconds
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare087.cluster
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