BSE-PES/Data/diatomics/LIH/TZ/lih_lih-28.out
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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, 4:269284 (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 17:24:12 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 -0.35169115 Isotope 1
1 : 0.00000000 0.00000000 2.44830885 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 -0.3516911500
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.934691 0.000000 1.000000 0.000000
IC 1.934691 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 261219.49 MHz ( 8.713344 cm-1)
@ Nuclear repulsion energy : 1.071428571429 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 1.39323540 3.54125093 11.81234164
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 0.28 seconds
Total CPU time used in HERMIT: 0.30 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
-2.486334 -0.581332 -0.168115 -0.068219
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 17:24:12 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.94187207380 6.99D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.960031
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98149345668 1.49D-01 -3.96D-02 2 0 0 0
Virial theorem: -V/T = 1.988282
@ MULPOP Li 0.44; H -0.44;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98448652482 2.27D-02 -2.99D-03 2 0 0 0
Virial theorem: -V/T = 1.993100
@ MULPOP Li 0.35; H -0.35;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98459357346 2.96D-03 -1.07D-04 2 0 0 0
Virial theorem: -V/T = 1.993479
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 5 -7.98459645484 3.96D-04 -2.88D-06 2 0 0 0
Virial theorem: -V/T = 1.993441
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 6 -7.98459650449 4.33D-05 -4.96D-08 2 0 0 0
Virial theorem: -V/T = 1.993439
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 7 -7.98459650541 1.52D-05 -9.21D-10 2 0 0 0
Virial theorem: -V/T = 1.993440
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 8 -7.98459650556 2.45D-06 -1.51D-10 2 0 0 0
Virial theorem: -V/T = 1.993440
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 9 -7.98459650556 2.88D-07 -3.36D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.984596505563 2.88D-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 -2.43580912 -0.30739495 0.00102131 0.07159418 0.10454998
0.19505280 0.23039089 0.29034504 0.38818572 0.43139248
0.59144664 0.72520752 0.78061546 0.83729450 0.92829376
1.12614084 1.33927822 1.68267334 2.74444290 3.71004273
3.93879098 4.64377804
2 B1 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
4.43126543
3 B2 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
4.43126543
4 A2 0.23039089 0.72520752 0.78061546 3.71004273
E(LUMO) : 0.00102131 au (symmetry 1)
- E(HOMO) : -0.30739495 au (symmetry 1)
------------------------------------------
gap : 0.30841626 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.191 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.984596505563
@ Nuclear repulsion: 1.071428571429
@ Electronic energy: -9.056025076992
@ Final gradient norm: 0.000000287621
Date and time (Linux) : Wed Oct 9 17:24:12 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9947 -0.0081 0.0258 -0.0066 -0.0625 0.0647 -0.0000
2 Li :s -0.0204 0.7156 -0.2012 0.0922 -0.9683 0.6705 -0.0000
3 Li :s -0.0076 -0.1129 0.3916 -0.4100 -1.1929 0.5616 0.0000
4 Li :s 0.0106 -0.2718 -1.0383 0.6135 2.9932 -0.9854 0.0000
5 Li :pz -0.1122 0.6965 0.3642 -0.1141 0.4607 -0.2577 0.0000
6 Li :pz 0.0550 -0.2804 -0.0902 -1.2094 0.4365 1.2146 0.0000
7 Li :pz 0.0437 -0.2537 0.3693 1.4564 -0.4612 -0.3918 -0.0000
8 Li :dxx 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 0.1205
9 Li :dyy 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 -0.1205
10 Li :dzz -0.0061 0.0124 -0.0189 0.0473 0.1060 0.0562 -0.0000
11 Li :dxx 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 -0.5813
12 Li :dyy 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 0.5813
13 Li :dzz 0.0012 -0.0064 0.0194 -0.1788 -0.3705 -0.4172 0.0000
14 Li :fxxz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 0.0235
15 Li :fyyz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 -0.0235
16 Li :fzzz 0.0001 -0.0005 0.0009 0.0307 -0.0029 -0.0475 0.0000
17 H :s -0.0026 0.7306 0.1154 -0.1629 -0.0455 -0.3029 -0.0000
18 H :s 0.0286 -0.0854 -0.0049 -0.0610 0.0002 0.1948 -0.0000
19 H :s 0.0072 0.0273 0.0540 0.3616 -0.1411 -0.2221 -0.0000
21 H :pz -0.0092 -0.0103 -0.0023 0.0256 0.0496 0.0588 0.0000
24 H :dzz -0.0004 0.0020 -0.0000 0.0017 -0.0027 -0.0161 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0066 0.1373 -0.0506 0.1150 0.0000
2 Li :s 0.1462 -0.3522 0.3546 0.1307 0.0000
3 Li :s 2.8500 1.7210 3.0631 1.4060 -0.0000
4 Li :s -0.1666 -1.7890 0.6870 -0.3014 -0.0000
5 Li :pz -1.2243 1.4955 3.3421 -0.0320 -0.0000
6 Li :pz 4.9464 -0.1489 -0.1003 1.5176 -0.0000
7 Li :pz -0.4769 -0.5322 -1.1665 -0.1763 0.0000
8 Li :dxx 0.0664 -0.1634 0.1227 -0.3823 -0.6135
9 Li :dyy 0.0664 -0.1634 0.1227 -0.3823 0.6135
10 Li :dzz -0.1400 -0.4469 0.0477 0.4253 0.0000
11 Li :dxx -0.3359 0.5194 -0.5562 0.2587 0.3955
12 Li :dyy -0.3359 0.5194 -0.5562 0.2587 -0.3955
13 Li :dzz 1.3438 1.3019 0.8259 0.1005 -0.0000
14 Li :fxxz -0.0672 0.1173 0.1861 -0.0362 0.2726
15 Li :fyyz -0.0672 0.1173 0.1861 -0.0362 -0.2726
16 Li :fzzz -0.0464 0.0751 0.1952 -0.0421 -0.0000
17 H :s -0.4919 -0.2984 -0.3180 0.0111 -0.0000
18 H :s 0.6849 0.4956 0.8192 1.1976 0.0000
19 H :s -4.8771 -2.2410 -5.8450 -2.9724 0.0000
20 H :pz 0.0021 0.0090 -0.0321 -0.0250 0.0000
21 H :pz -0.0022 -0.1248 0.0621 0.2452 -0.0000
22 H :dxx -0.0219 -0.0139 -0.0394 -0.0517 -0.0032
23 H :dyy -0.0219 -0.0139 -0.0394 -0.0517 0.0032
24 H :dzz -0.0231 -0.0083 -0.0265 -0.0603 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
2 Li :px -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
3 Li :px 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
4 Li :dxz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
5 Li :dxz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
6 Li :fxxx 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
7 Li :fxyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
8 Li :fxzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
9 H :px 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
10 H :px 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
11 H :dxz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
Orbital 8 9 10
1 Li :px -5.8490 -1.3305 0.9105
2 Li :px 1.5820 0.8113 -0.5211
3 Li :px 2.6662 0.4856 -0.3349
4 Li :dxz 0.0444 -0.9795 0.3383
5 Li :dxz 0.0075 0.0197 -0.1894
6 Li :fxxx 0.4296 0.0716 -0.0322
7 Li :fxyy 0.4296 0.0716 -0.0322
8 Li :fxzz 0.4554 -0.6143 0.0654
9 H :px 0.0065 -0.1357 -0.3867
10 H :px -0.0761 1.8314 0.0010
11 H :dxz 0.0066 -0.0064 0.9783
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
2 Li :py -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
3 Li :py 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
4 Li :dyz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
5 Li :dyz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
6 Li :fxxy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
7 Li :fyyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
8 Li :fyzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
9 H :py 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
10 H :py 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
11 H :dyz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
Orbital 8 9 10
1 Li :py -5.8490 -1.3305 0.9105
2 Li :py 1.5820 0.8113 -0.5211
3 Li :py 2.6662 0.4856 -0.3349
4 Li :dyz 0.0444 -0.9795 0.3383
5 Li :dyz 0.0075 0.0197 -0.1894
6 Li :fxxy 0.4296 0.0716 -0.0322
7 Li :fyyy 0.4296 0.0716 -0.0322
8 Li :fyzz 0.4554 -0.6143 0.0654
9 H :py 0.0065 -0.1357 -0.3867
10 H :py -0.0761 1.8314 0.0010
11 H :dyz 0.0066 -0.0064 0.9783
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2409 -1.2269 -0.7851 -0.1095
2 Li :dxy 1.1626 0.7911 0.4495 0.0247
3 Li :fxyz -0.0469 0.5452 -0.8395 -0.1725
4 H :dxy 0.0019 -0.0064 0.0103 1.0210
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:12 2019
Host name : nazare070.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 : -8.0275696130198266
Iter. 1: Coupled cluster CC2 energy : -8.0275664025110718
Iter. 2: Coupled cluster CC2 energy : -8.0276975156608597
Iter. 3: Coupled cluster CC2 energy : -8.0277014819563597
Iter. 4: Coupled cluster CC2 energy : -8.0276983412982599
Iter. 5: Coupled cluster CC2 energy : -8.0276992745016376
Iter. 6: Coupled cluster CC2 energy : -8.0276993275217929
Iter. 7: Coupled cluster CC2 energy : -8.0276992971331413
Iter. 8: Coupled cluster CC2 energy : -8.0276992994335821
CC2 energy converged to within 0.10D-07 is -8.027699299434
Final 2-norm of the CC vector function: 3.54181338D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9845965056
Total MP2 energy: -8.0275696130
Total CC2 energy: -8.0276992994
+--------------------------------------------+
! 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 0.1462861558 3.9806487899
2 0.2432498810 6.6191659699
3 0.2623516166 7.1389506376
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.881413143640660
@@ 1 2 -7.784449418471143
@@ 1 3 -7.765347682827874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9946 %
Double Excitation Contribution : 4.0054 %
||T1||/||T2|| : 4.8955
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 | | 0.905947 |
| 1 1 | 2 2 | 24 | | -0.204572 |
| 1 1 | 3 2 | 25 | | 0.287442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.086070 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.106154 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.076630 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.052758 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.068454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4503 %
Double Excitation Contribution : 3.5497 %
||T1||/||T2|| : 5.2126
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 | | 0.877166 |
| 1 1 | 3 2 | 25 | | 0.424499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055464 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.092012 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.066423 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.054132 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.061340 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8342 %
Double Excitation Contribution : 4.1658 %
||T1||/||T2|| : 4.7964
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 | | -0.359712 |
| 1 1 | 2 2 | 24 | | -0.364417 |
| 1 1 | 3 2 | 25 | | 0.816900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042356 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.092539 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.082118 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.069318 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.055280 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.066574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040820
--------------------------
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 0.1278810688 3.4798208963
2 0.2185302922 5.9465117437
3 0.2603615110 7.0847971087
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.899818230632492
@@ 1 2 -7.809169007192611
@@ 1 3 -7.767337788457646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4780 %
Double Excitation Contribution (+/-): 0.0054 % / 0.5165 %
||T1||/||T2|| : 13.8050
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 | | 0.861164 |
| 1 1 | 2 2 | 24 | | -0.357887 |
| 1 1 | 3 2 | 25 | | 0.217072 |
| 1 1 | 4 2 | 26 | | -0.227470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028614 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.030670 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.022696 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3240 %
Double Excitation Contribution (+/-): 0.0022 % / 0.6738 %
||T1||/||T2|| : 12.1211
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 | | 0.277597 |
| 1 1 | 2 2 | 24 | | 0.784945 |
| 1 1 | 3 2 | 25 | | 0.453134 |
| 1 1 | 6 2 | 28 | | 0.207643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046397 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017959 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.018649 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.019837 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.021828 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9736 %
Double Excitation Contribution (+/-): 0.0038 % / 1.0226 %
||T1||/||T2|| : 9.8198
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 | | -0.400445 |
| 1 1 | 2 2 | 24 | | -0.287571 |
| 1 1 | 3 2 | 25 | | 0.808721 |
| 1 1 | 4 2 | 26 | | -0.256668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044436 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029671 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026886 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042659 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.033315 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.024206 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020262
*******************************************************************************
--------------------------
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 0.1825009232 4.9661027388
2 0.2677009463 7.2845133036
3 0.3464324436 9.4269063259
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845198376273515
@@ 2 2 -7.759998353115968
@@ 2 3 -7.681266855822732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3885 %
Double Excitation Contribution : 4.6115 %
||T1||/||T2|| : 4.5480
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 | | 0.831650 |
| 2 1 | 2 2 | 13 | | 0.485832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.084208 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.091428 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.076576 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054186 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067242 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051015 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044904 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.053159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6138 %
Double Excitation Contribution : 4.3862 %
||T1||/||T2|| : 4.6689
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 | | -0.505703 |
| 2 1 | 2 2 | 13 | | 0.811611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050618 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068707 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074431 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.080405 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074735 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.049393 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1712 %
Double Excitation Contribution : 3.8288 %
||T1||/||T2|| : 5.0118
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 | | 0.966940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.064268 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084781 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.068852 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.073377 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.041675 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.071996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039135
*******************************************************************************
--------------------------
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 0.1650746628 4.4919100716
2 0.2601537326 7.0791431713
3 0.3234875765 8.8025447308
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.862624636678281
@@ 2 2 -7.767545566837555
@@ 2 3 -7.704211722950952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0041 % / 0.5805 %
||T1||/||T2|| : 13.0411
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 | | 0.758930 |
| 2 1 | 2 2 | 13 | | 0.560850 |
| 2 1 | 3 2 | 14 | | 0.278457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.026428 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032957 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.025170 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.022165 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027639 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016181 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0066 %
Double Excitation Contribution (+/-): 0.0033 % / 0.9901 %
||T1||/||T2|| : 9.9831
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 | | -0.633473 |
| 2 1 | 2 2 | 13 | | 0.704106 |
| 2 1 | 3 2 | 14 | | 0.221611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032755 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040405 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028918 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025985 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027635 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028327 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033495 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.023640 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020206 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.024425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2557 %
Double Excitation Contribution (+/-): 0.0035 % / 0.7408 %
||T1||/||T2|| : 11.5481
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 | | -0.348422 |
| 2 1 | 3 2 | 14 | | 0.918115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021625 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.019445 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.034428 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036439 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.029040 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.019685 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017254
*******************************************************************************
--------------------------
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 0.1825009232 4.9661027388
2 0.2677009463 7.2845133036
3 0.3464324436 9.4269063259
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845198376273515
@@ 3 2 -7.759998353115969
@@ 3 3 -7.681266855822733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3885 %
Double Excitation Contribution : 4.6115 %
||T1||/||T2|| : 4.5480
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 | | 0.831650 |
| 3 1 | 2 2 | 13 | | 0.485832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.084208 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.091428 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.076576 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054186 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067242 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051015 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044904 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.053159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6138 %
Double Excitation Contribution : 4.3862 %
||T1||/||T2|| : 4.6689
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 | | -0.505703 |
| 3 1 | 2 2 | 13 | | 0.811611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050618 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068707 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074431 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.080405 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074735 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.049393 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1712 %
Double Excitation Contribution : 3.8288 %
||T1||/||T2|| : 5.0118
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 | | 0.966940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.064268 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084781 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.068852 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.073377 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.041675 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.071996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039135
*******************************************************************************
--------------------------
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 0.1650746628 4.4919100716
2 0.2601537326 7.0791431713
3 0.3234875765 8.8025447308
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.862624636678282
@@ 3 2 -7.767545566837555
@@ 3 3 -7.704211722950952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0041 % / 0.5805 %
||T1||/||T2|| : 13.0411
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 | | 0.758930 |
| 3 1 | 2 2 | 13 | | 0.560850 |
| 3 1 | 3 2 | 14 | | 0.278457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.026428 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032957 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.025170 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.022165 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027639 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016181 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0066 %
Double Excitation Contribution (+/-): 0.0033 % / 0.9901 %
||T1||/||T2|| : 9.9831
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 | | -0.633473 |
| 3 1 | 2 2 | 13 | | 0.704106 |
| 3 1 | 3 2 | 14 | | 0.221611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032755 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040405 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028918 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025985 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027635 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028327 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033495 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.023640 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020206 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.024425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2557 %
Double Excitation Contribution (+/-): 0.0035 % / 0.7408 %
||T1||/||T2|| : 11.5481
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 | | -0.348422 |
| 3 1 | 3 2 | 14 | | 0.918115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021625 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.019445 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.034428 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036439 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.029040 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.019685 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017254
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3414037994 9.2900699553
2 0.6851720449 18.6444797629
3 0.7708876171 20.9769191303
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.686295500068780
@@ 4 2 -7.342527254564328
@@ 4 3 -7.256811682382023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4769 %
Double Excitation Contribution : 4.5231 %
||T1||/||T2|| : 4.5944
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 | | 0.974019 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.088117 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.096312 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.089534 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.059320 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.075158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0686 %
Double Excitation Contribution : 99.9314 %
||T1||/||T2|| : 0.0262
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 | | 0.025820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005239
Printed all double excitations greater than 0.199931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2369 %
Double Excitation Contribution : 83.7631 %
||T1||/||T2|| : 0.4403
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 | | 0.293239 |
| 4 1 | 3 2 | 7 | | 0.269226 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.641423 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.641413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.080590
Printed all double excitations greater than 0.183044
*******************************************************************************
--------------------------
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 0.3420539225 9.3077607047
2 0.6849266528 18.6378023044
3 0.7727352178 21.0271949045
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.685645376971126
@@ 4 2 -7.342772646655902
@@ 4 3 -7.254964081621563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2019 %
Double Excitation Contribution (+/-): 0.0031 % / 0.7950 %
||T1||/||T2|| : 11.1487
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 | | 0.992016 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.037344 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.043664 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.036267 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.029323 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.037752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6378 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 : 21.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2677 %
Double Excitation Contribution (+/-): 0.0004 % / 87.7319 %
||T1||/||T2|| : 0.3739
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 | | 0.258279 |
| 4 1 | 3 2 | 7 | | 0.235899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.661963 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.661960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.070050
Printed all double excitations greater than 0.187331
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 : -8.0276992994335821
Iter. 1: Coupled cluster CCSD energy : -8.0351097071222348
Iter. 2: Coupled cluster CCSD energy : -8.0381358540236398
Iter. 3: Coupled cluster CCSD energy : -8.0381717685687128
Iter. 4: Coupled cluster CCSD energy : -8.0381765018809030
Iter. 5: Coupled cluster CCSD energy : -8.0381895347799013
Iter. 6: Coupled cluster CCSD energy : -8.0381943482496307
Iter. 7: Coupled cluster CCSD energy : -8.0381950255265711
Iter. 8: Coupled cluster CCSD energy : -8.0381950962693871
Iter. 9: Coupled cluster CCSD energy : -8.0381950003251958
Iter. 10: Coupled cluster CCSD energy : -8.0381949544219271
Iter. 11: Coupled cluster CCSD energy : -8.0381949443515275
Iter. 12: Coupled cluster CCSD energy : -8.0381949562913597
Iter. 13: Coupled cluster CCSD energy : -8.0381949599735361
CCSD energy converged to within 0.10D-07 is -8.038194959974
Final 2-norm of the CC vector function: 8.84228306D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0276992994
Total CCSD energy: -8.0381949600
+--------------------------------------------+
! 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 0.1378645530 3.7514853212
2 0.2356487366 6.4123283097
3 0.2567391654 6.9862280714
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.900330406951730
@@ 1 2 -7.802546223392847
@@ 1 3 -7.781455794574876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1151 %
Double Excitation Contribution : 8.8849 %
||T1||/||T2|| : 3.2024
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 | | 0.877394 |
| 1 1 | 2 2 | 24 | | -0.211081 |
| 1 1 | 3 2 | 25 | | 0.284090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.100772 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.143012 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.122374 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.091802 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.123498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0265 %
Double Excitation Contribution : 7.9735 %
||T1||/||T2|| : 3.3973
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 | | 0.846618 |
| 1 1 | 3 2 | 25 | | 0.431316 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080206 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117693 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074806 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090599 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104349 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108639 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0198 %
Double Excitation Contribution : 7.9802 %
||T1||/||T2|| : 3.3957
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 | | -0.368484 |
| 1 1 | 2 2 | 24 | | -0.367368 |
| 1 1 | 3 2 | 25 | | 0.787246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.098194 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104450 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059916 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.098340 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083162 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.112624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056499
--------------------------
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 0.1247449070 3.3944815933
2 0.2154355655 5.8622999446
3 0.2548852760 6.9357811758
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913450052947000
@@ 1 2 -7.822759394500940
@@ 1 3 -7.783309683933854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7250 %
Double Excitation Contribution (+/-): 0.0077 % / 1.2673 %
||T1||/||T2|| : 8.7996
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 | | 0.867113 |
| 1 1 | 2 2 | 24 | | -0.336505 |
| 1 1 | 3 2 | 25 | | 0.234822 |
| 1 1 | 4 2 | 26 | | -0.212073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039464 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043525 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038011 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4712 %
Double Excitation Contribution (+/-): 0.0025 % / 1.5264 %
||T1||/||T2|| : 8.0256
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 | | 0.224107 |
| 1 1 | 2 2 | 24 | | 0.797390 |
| 1 1 | 3 2 | 25 | | 0.456927 |
| 1 1 | 6 2 | 28 | | 0.203421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059197 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026310 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034050 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031568 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047205 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025063 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8885 %
Double Excitation Contribution (+/-): 0.0047 % / 2.1067 %
||T1||/||T2|| : 6.8089
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 | | -0.404543 |
| 1 1 | 2 2 | 24 | | -0.309796 |
| 1 1 | 3 2 | 25 | | 0.798689 |
| 1 1 | 4 2 | 26 | | -0.237077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048422 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041020 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036009 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031989 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055290 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049522 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.040922 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029062
*******************************************************************************
--------------------------
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 0.1743155620 4.7433677303
2 0.2613448356 7.1115547334
3 0.3376251768 9.1872484046
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863879398011481
@@ 2 2 -7.776850124353054
@@ 2 3 -7.700569783183800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7067 %
Double Excitation Contribution : 9.2933 %
||T1||/||T2|| : 3.1242
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 | | 0.799742 |
| 2 1 | 2 2 | 13 | | 0.488117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.097289 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114206 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104036 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.086953 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.114667 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065874 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070169 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074482 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4574 %
Double Excitation Contribution : 8.5426 %
||T1||/||T2|| : 3.2720
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 | | -0.516761 |
| 2 1 | 2 2 | 13 | | 0.778188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076099 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061629 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069389 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092628 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104291 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.104650 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079379 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2884 %
Double Excitation Contribution : 8.7116 %
||T1||/||T2|| : 3.2371
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 | | 0.938503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.097393 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130908 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111501 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.116757 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059031
*******************************************************************************
--------------------------
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 0.1596495683 4.3442857420
2 0.2550328905 6.9397979702
3 0.3174781486 8.6390198792
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.878545391673262
@@ 2 2 -7.783162069448904
@@ 2 3 -7.720716811396118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3163 %
Double Excitation Contribution (+/-): 0.0059 % / 1.6777 %
||T1||/||T2|| : 7.6416
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 | | 0.757755 |
| 2 1 | 2 2 | 13 | | 0.559758 |
| 2 1 | 3 2 | 14 | | 0.265957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039500 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048407 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042149 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037585 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049935 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026480 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031375 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029595 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9456 %
Double Excitation Contribution (+/-): 0.0044 % / 2.0500 %
||T1||/||T2|| : 6.9048
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 | | -0.625260 |
| 2 1 | 2 2 | 13 | | 0.708060 |
| 2 1 | 3 2 | 14 | | 0.205245 |
| 2 1 | 4 2 | 15 | | -0.198157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036589 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046038 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038564 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.037897 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046294 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038392 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046443 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039243 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034225 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1171 %
Double Excitation Contribution (+/-): 0.0042 % / 1.8786 %
||T1||/||T2|| : 7.2187
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 | | -0.318076 |
| 2 1 | 3 2 | 14 | | 0.923190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028883 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052139 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056931 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048171 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038321 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027444
*******************************************************************************
--------------------------
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 0.1743155620 4.7433677303
2 0.2613448356 7.1115547334
3 0.3376251768 9.1872484046
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863879398011481
@@ 3 2 -7.776850124353055
@@ 3 3 -7.700569783183799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7067 %
Double Excitation Contribution : 9.2933 %
||T1||/||T2|| : 3.1242
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 | | 0.799742 |
| 3 1 | 2 2 | 13 | | 0.488117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.097289 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114206 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104036 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.086953 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.114667 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065874 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070169 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074482 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4574 %
Double Excitation Contribution : 8.5426 %
||T1||/||T2|| : 3.2720
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 | | -0.516761 |
| 3 1 | 2 2 | 13 | | 0.778188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076099 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061629 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069389 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092628 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104291 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.104650 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079379 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2884 %
Double Excitation Contribution : 8.7116 %
||T1||/||T2|| : 3.2371
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 | | 0.938503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.097393 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130908 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111501 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.116757 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059031
*******************************************************************************
--------------------------
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 0.1596495683 4.3442857420
2 0.2550328905 6.9397979702
3 0.3174781486 8.6390198792
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.878545391673261
@@ 3 2 -7.783162069448906
@@ 3 3 -7.720716811396118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3163 %
Double Excitation Contribution (+/-): 0.0059 % / 1.6777 %
||T1||/||T2|| : 7.6416
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 | | 0.757755 |
| 3 1 | 2 2 | 13 | | 0.559758 |
| 3 1 | 3 2 | 14 | | 0.265957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039500 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048407 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042149 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037585 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049935 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026480 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031375 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029595 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9456 %
Double Excitation Contribution (+/-): 0.0044 % / 2.0500 %
||T1||/||T2|| : 6.9048
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 | | -0.625260 |
| 3 1 | 2 2 | 13 | | 0.708060 |
| 3 1 | 3 2 | 14 | | 0.205245 |
| 3 1 | 4 2 | 15 | | -0.198157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036589 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046038 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038564 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.037897 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046294 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038392 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046443 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039243 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034225 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1171 %
Double Excitation Contribution (+/-): 0.0042 % / 1.8786 %
||T1||/||T2|| : 7.2187
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 | | -0.318076 |
| 3 1 | 3 2 | 14 | | 0.923190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028883 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052139 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056931 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048171 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038321 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027444
*******************************************************************************
--------------------------
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 0.3338454467 9.0843967169
2 0.5794794433 15.7684377736
3 0.6999098185 19.0455149824
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.704349513272393
@@ 4 2 -7.458715516665234
@@ 4 3 -7.338285141516193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0234 %
Double Excitation Contribution : 8.9766 %
||T1||/||T2|| : 3.1844
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 | | 0.950680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.109252 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.130165 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.118785 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100133 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.132624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5619 %
Double Excitation Contribution : 98.4381 %
||T1||/||T2|| : 0.1260
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 | | -0.035550 |
| 4 1 | 3 2 | 7 | | -0.118484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.377944 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372859 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.280085 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372858 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.312290 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.247865 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.280085 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.247865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.024995
Printed all double excitations greater than 0.198432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5370 %
Double Excitation Contribution : 95.4630 %
||T1||/||T2|| : 0.2180
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 | | -0.069661 |
| 4 1 | 3 2 | 7 | | -0.198981 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.513766 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.493216 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288972 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8477
Printed all single excitations greater than 0.042600
Printed all double excitations greater than 0.195410
*******************************************************************************
--------------------------
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 0.3336764382 9.0797977625
2 0.5718431330 15.5606432008
3 0.6825988911 18.5744606873
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.704518521743029
@@ 4 2 -7.466351826939915
@@ 4 3 -7.355596068863761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8655 %
Double Excitation Contribution (+/-): 0.0038 % / 2.1307 %
||T1||/||T2|| : 6.7712
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 | | 0.985345 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.055532 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066468 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059729 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051331 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0084 % / 99.9916 %
||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 | -0.380228 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377541 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.291953 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377541 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.326061 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.264914 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.291953 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.264914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6419 %
Double Excitation Contribution (+/-): 0.0050 % / 99.3531 %
||T1||/||T2|| : 0.0804
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 | | -0.018210 |
| 4 1 | 2 2 | 6 | | 0.055838 |
| 4 1 | 3 2 | 7 | | 0.054478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.516642 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.354151 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.244537 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.516642 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.354151 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.244537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.016024
Printed all double excitations greater than 0.199357
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 : -8.0381949599735361
Iter. 1: Coupled cluster CC3 energy : -8.0382662638044486
Iter. 2: Coupled cluster CC3 energy : -8.0382795378890783
Iter. 3: Coupled cluster CC3 energy : -8.0382847558618913
Iter. 4: Coupled cluster CC3 energy : -8.0382860282978843
Iter. 5: Coupled cluster CC3 energy : -8.0382859531552810
Iter. 6: Coupled cluster CC3 energy : -8.0382858414524190
Iter. 7: Coupled cluster CC3 energy : -8.0382858576864535
Iter. 8: Coupled cluster CC3 energy : -8.0382858729456395
Iter. 9: Coupled cluster CC3 energy : -8.0382858745425096
CC3 energy converged to within 0.10D-07 is -8.038285874543
Final 2-norm of the CC vector function: 1.24762990D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0381949600
Total CC3 energy: -8.0382858745
+--------------------------------------------+
! 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= 0.256739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1376131247 3.7446436098
2 0.2356335106 6.4119139900
3 0.2566441825 6.9836434550
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.900672749795100
@@ 1 2 -7.802652363931068
@@ 1 3 -7.781641692053278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9642 %
Double Excitation Contribution : 9.0358 %
||T1||/||T2|| : 3.1729
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 | | 0.876271 |
| 1 1 | 2 2 | 24 | | -0.211501 |
| 1 1 | 3 2 | 25 | | 0.284426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190750
Printed all double excitations greater than 0.060119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9617 %
Double Excitation Contribution : 8.0383 %
||T1||/||T2|| : 3.3824
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 | | 0.846201 |
| 1 1 | 3 2 | 25 | | 0.431334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080865 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191793
Printed all double excitations greater than 0.056704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9169 %
Double Excitation Contribution : 8.0831 %
||T1||/||T2|| : 3.3722
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 | | -0.369597 |
| 1 1 | 2 2 | 24 | | -0.366091 |
| 1 1 | 3 2 | 25 | | 0.786646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.099082 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105465 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060388 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.099193 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083628 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.113175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191747
Printed all double excitations greater than 0.056862
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= 0.256644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137613 3.744644
2 0.235634 6.411914
3 0.256644 6.983644
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 -7.781641689517425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9642 %
Double Excitation Contribution : 9.0358 %
||T1||/||T2|| : 3.1729
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 | | 0.876271 |
| 1 1 | 2 2 | 24 | | -0.211501 |
| 1 1 | 3 2 | 25 | | 0.284426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190750
Printed all double excitations greater than 0.060119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9617 %
Double Excitation Contribution : 8.0383 %
||T1||/||T2|| : 3.3824
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 | | 0.846201 |
| 1 1 | 3 2 | 25 | | 0.431334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080865 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191793
Printed all double excitations greater than 0.056704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9169 %
Double Excitation Contribution : 8.0831 %
||T1||/||T2|| : 3.3722
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 | | -0.369597 |
| 1 1 | 2 2 | 24 | | -0.366091 |
| 1 1 | 3 2 | 25 | | 0.786646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.099082 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105465 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060388 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.099193 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083628 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.113175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191747
Printed all double excitations greater than 0.056862
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= 0.235634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137614 3.744672
2 0.235634 6.411917
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 -7.802652251335289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9642 %
Double Excitation Contribution : 9.0358 %
||T1||/||T2|| : 3.1729
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 | | 0.876271 |
| 1 1 | 2 2 | 24 | | -0.211500 |
| 1 1 | 3 2 | 25 | | 0.284426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190750
Printed all double excitations greater than 0.060119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9617 %
Double Excitation Contribution : 8.0383 %
||T1||/||T2|| : 3.3824
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 | | 0.846201 |
| 1 1 | 3 2 | 25 | | 0.431334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080866 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191793
Printed all double excitations greater than 0.056704
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137619 3.744803
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 -7.900666896261881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9642 %
Double Excitation Contribution : 9.0358 %
||T1||/||T2|| : 3.1729
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 | | 0.876271 |
| 1 1 | 2 2 | 24 | | -0.211500 |
| 1 1 | 3 2 | 25 | | 0.284426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.190750
Printed all double excitations greater than 0.060119
--------------------------
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= 0.254885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1247200601 3.3938054734
2 0.2154586784 5.8629288789
3 0.2548333161 6.9343672742
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.913565814466010
@@ 1 2 -7.822827196157290
@@ 1 3 -7.783452558430650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
||T1||/||T2|| : 8.7360
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 | | 0.867031 |
| 1 1 | 2 2 | 24 | | -0.336200 |
| 1 1 | 3 2 | 25 | | 0.235457 |
| 1 1 | 4 2 | 26 | | -0.211733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4538 %
Double Excitation Contribution (+/-): 0.0026 % / 1.5436 %
||T1||/||T2|| : 7.9797
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 | | 0.222978 |
| 1 1 | 2 2 | 24 | | 0.797423 |
| 1 1 | 3 2 | 25 | | 0.457126 |
| 1 1 | 6 2 | 28 | | 0.203408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8605 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1345 %
||T1||/||T2|| : 6.7632
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 | | -0.405018 |
| 1 1 | 2 2 | 24 | | -0.310395 |
| 1 1 | 3 2 | 25 | | 0.798367 |
| 1 1 | 4 2 | 26 | | -0.235960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048802 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041616 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036192 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032084 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055706 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049893 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.041170 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
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= 0.254833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124720 3.393805
2 0.215459 5.862929
3 0.254833 6.934367
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 -7.783452559562648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
||T1||/||T2|| : 8.7360
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 | | 0.867031 |
| 1 1 | 2 2 | 24 | | -0.336200 |
| 1 1 | 3 2 | 25 | | 0.235457 |
| 1 1 | 4 2 | 26 | | -0.211733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4538 %
Double Excitation Contribution (+/-): 0.0026 % / 1.5436 %
||T1||/||T2|| : 7.9797
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 | | 0.222978 |
| 1 1 | 2 2 | 24 | | 0.797423 |
| 1 1 | 3 2 | 25 | | 0.457126 |
| 1 1 | 6 2 | 28 | | 0.203408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8605 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1345 %
||T1||/||T2|| : 6.7632
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 | | -0.405018 |
| 1 1 | 2 2 | 24 | | -0.310395 |
| 1 1 | 3 2 | 25 | | 0.798367 |
| 1 1 | 4 2 | 26 | | -0.235960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048802 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041616 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036192 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032084 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055706 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049893 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.041170 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
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= 0.215459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124719 3.393784
2 0.215458 5.862909
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.822827921776791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
||T1||/||T2|| : 8.7360
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 | | 0.867031 |
| 1 1 | 2 2 | 24 | | -0.336199 |
| 1 1 | 3 2 | 25 | | 0.235458 |
| 1 1 | 4 2 | 26 | | -0.211733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4538 %
Double Excitation Contribution (+/-): 0.0026 % / 1.5436 %
||T1||/||T2|| : 7.9797
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 | | 0.222977 |
| 1 1 | 2 2 | 24 | | 0.797424 |
| 1 1 | 3 2 | 25 | | 0.457125 |
| 1 1 | 6 2 | 28 | | 0.203408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024869
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124717 3.393735
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.913568418460198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
||T1||/||T2|| : 8.7360
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 | | 0.867031 |
| 1 1 | 2 2 | 24 | | -0.336199 |
| 1 1 | 3 2 | 25 | | 0.235458 |
| 1 1 | 4 2 | 26 | | -0.211733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022745
*******************************************************************************
--------------------------
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= 0.337625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1741932469 4.7400393677
2 0.2612631947 7.1093331718
3 0.3375973547 9.1864913266
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.864092627661408
@@ 2 2 -7.777022679809519
@@ 2 3 -7.700688519857728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798718 |
| 2 1 | 2 2 | 13 | | 0.488585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2519
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 | | -0.517526 |
| 2 1 | 2 2 | 13 | | 0.777032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2034 %
Double Excitation Contribution : 8.7966 %
||T1||/||T2|| : 3.2199
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 | | 0.938107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059318
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= 0.337597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174193 4.740039
2 0.261263 7.109333
3 0.337597 9.186491
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 -7.700688519376541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798718 |
| 2 1 | 2 2 | 13 | | 0.488585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2519
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 | | -0.517526 |
| 2 1 | 2 2 | 13 | | 0.777032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2034 %
Double Excitation Contribution : 8.7966 %
||T1||/||T2|| : 3.2199
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 | | 0.938107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059318
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= 0.261263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174196 4.740115
2 0.261265 7.109390
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 -7.777020594071992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798727 |
| 2 1 | 2 2 | 13 | | 0.488572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2519
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 | | -0.517512 |
| 2 1 | 2 2 | 13 | | 0.777040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076609 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061966 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069697 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093571 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104945 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105311 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079711 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174199 4.740197
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 -7.864086819226034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798727 |
| 2 1 | 2 2 | 13 | | 0.488572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
*******************************************************************************
--------------------------
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= 0.317478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1595991325 4.3429133150
2 0.2549973066 6.9388296821
3 0.3174569379 8.6384427084
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.878686742005788
@@ 2 2 -7.783288567953607
@@ 2 3 -7.720828936600857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757381 |
| 2 1 | 2 2 | 13 | | 0.560053 |
| 2 1 | 3 2 | 14 | | 0.265786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9216 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
||T1||/||T2|| : 6.8639
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 | | -0.625569 |
| 2 1 | 2 2 | 13 | | 0.707717 |
| 2 1 | 3 2 | 14 | | 0.204712 |
| 2 1 | 4 2 | 15 | | -0.198381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0926 %
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
||T1||/||T2|| : 7.1713
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 | | -0.317299 |
| 2 1 | 3 2 | 14 | | 0.923324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027622
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= 0.317457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159599 4.342913
2 0.254997 6.938830
3 0.317457 8.638443
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 -7.720828937059417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757381 |
| 2 1 | 2 2 | 13 | | 0.560053 |
| 2 1 | 3 2 | 14 | | 0.265786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9216 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
||T1||/||T2|| : 6.8639
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 | | -0.625569 |
| 2 1 | 2 2 | 13 | | 0.707717 |
| 2 1 | 3 2 | 14 | | 0.204712 |
| 2 1 | 4 2 | 15 | | -0.198381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0926 %
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
||T1||/||T2|| : 7.1713
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 | | -0.317299 |
| 2 1 | 3 2 | 14 | | 0.923324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027622
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= 0.254997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159598 4.342891
2 0.254996 6.938798
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 -7.783289718869683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757385 |
| 2 1 | 2 2 | 13 | | 0.560049 |
| 2 1 | 3 2 | 14 | | 0.265785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9216 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
||T1||/||T2|| : 6.8640
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 | | -0.625564 |
| 2 1 | 2 2 | 13 | | 0.707720 |
| 2 1 | 3 2 | 14 | | 0.204713 |
| 2 1 | 4 2 | 15 | | -0.198382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046465 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159597 4.342859
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 -7.878688753556178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757385 |
| 2 1 | 2 2 | 13 | | 0.560049 |
| 2 1 | 3 2 | 14 | | 0.265785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
*******************************************************************************
--------------------------
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= 0.337625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1741932469 4.7400393677
2 0.2612631947 7.1093331718
3 0.3375973547 9.1864913266
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.864092627661408
@@ 3 2 -7.777022679809519
@@ 3 3 -7.700688519857729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798718 |
| 3 1 | 2 2 | 13 | | 0.488585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2519
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 | | -0.517526 |
| 3 1 | 2 2 | 13 | | 0.777032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2034 %
Double Excitation Contribution : 8.7966 %
||T1||/||T2|| : 3.2199
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 | | 0.938107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059318
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= 0.337597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174193 4.740039
2 0.261263 7.109333
3 0.337597 9.186491
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 -7.700688519376541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798718 |
| 3 1 | 2 2 | 13 | | 0.488585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2519
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 | | -0.517526 |
| 3 1 | 2 2 | 13 | | 0.777032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2034 %
Double Excitation Contribution : 8.7966 %
||T1||/||T2|| : 3.2199
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 | | 0.938107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059318
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= 0.261263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174196 4.740115
2 0.261265 7.109390
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 -7.777020594071992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798727 |
| 3 1 | 2 2 | 13 | | 0.488572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2519
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 | | -0.517512 |
| 3 1 | 2 2 | 13 | | 0.777040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076609 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061966 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069697 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093571 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104945 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105311 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079711 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174199 4.740197
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 -7.864086819226033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5974 %
Double Excitation Contribution : 9.4026 %
||T1||/||T2|| : 3.1041
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 | | 0.798727 |
| 3 1 | 2 2 | 13 | | 0.488572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061327
*******************************************************************************
--------------------------
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= 0.317478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1595991325 4.3429133150
2 0.2549973066 6.9388296821
3 0.3174569379 8.6384427084
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.878686742005788
@@ 3 2 -7.783288567953607
@@ 3 3 -7.720828936600858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757381 |
| 3 1 | 2 2 | 13 | | 0.560053 |
| 3 1 | 3 2 | 14 | | 0.265786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9216 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
||T1||/||T2|| : 6.8639
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 | | -0.625569 |
| 3 1 | 2 2 | 13 | | 0.707717 |
| 3 1 | 3 2 | 14 | | 0.204712 |
| 3 1 | 4 2 | 15 | | -0.198381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0926 %
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
||T1||/||T2|| : 7.1713
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 | | -0.317299 |
| 3 1 | 3 2 | 14 | | 0.923324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027622
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= 0.317457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159599 4.342913
2 0.254997 6.938830
3 0.317457 8.638443
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 -7.720828937059418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757381 |
| 3 1 | 2 2 | 13 | | 0.560053 |
| 3 1 | 3 2 | 14 | | 0.265786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9216 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
||T1||/||T2|| : 6.8639
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 | | -0.625569 |
| 3 1 | 2 2 | 13 | | 0.707717 |
| 3 1 | 3 2 | 14 | | 0.204712 |
| 3 1 | 4 2 | 15 | | -0.198381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0926 %
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
||T1||/||T2|| : 7.1713
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 | | -0.317299 |
| 3 1 | 3 2 | 14 | | 0.923324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027622
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= 0.254997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159598 4.342891
2 0.254996 6.938798
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 -7.783289718869683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757385 |
| 3 1 | 2 2 | 13 | | 0.560049 |
| 3 1 | 3 2 | 14 | | 0.265785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9216 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
||T1||/||T2|| : 6.8640
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 | | -0.625564 |
| 3 1 | 2 2 | 13 | | 0.707720 |
| 3 1 | 3 2 | 14 | | 0.204713 |
| 3 1 | 4 2 | 15 | | -0.198382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046465 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159597 4.342859
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 -7.878688753556179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
||T1||/||T2|| : 7.5911
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 | | 0.757385 |
| 3 1 | 2 2 | 13 | | 0.560049 |
| 3 1 | 3 2 | 14 | | 0.265785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
*******************************************************************************
--------------------------
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= 0.699910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3337933272 9.0829784744
2 0.5759237532 15.6716825235
3 0.6965141015 18.9531128233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.704492547296302
@@ 4 2 -7.462362121358437
@@ 4 3 -7.341771773053679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9234 %
Double Excitation Contribution : 9.0766 %
||T1||/||T2|| : 3.1650
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 | | 0.950148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110287 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131006 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119468 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5007 %
Double Excitation Contribution : 98.4993 %
||T1||/||T2|| : 0.1234
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 | | -0.035748 |
| 4 1 | 3 2 | 7 | | -0.115853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.379011 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374443 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278280 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374443 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313880 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246869 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278280 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.024501
Printed all double excitations greater than 0.198494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1895 %
Double Excitation Contribution : 95.8105 %
||T1||/||T2|| : 0.2091
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 | | -0.066766 |
| 4 1 | 3 2 | 7 | | -0.191222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.514735 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.498126 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288255 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8487
Printed all single excitations greater than 0.040937
Printed all double excitations greater than 0.195766
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= 0.696514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333793 9.082981
2 0.575927 15.671766
3 0.696517 18.953193
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.341768812232862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9234 %
Double Excitation Contribution : 9.0766 %
||T1||/||T2|| : 3.1650
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 | | 0.950148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110287 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131006 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119468 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5007 %
Double Excitation Contribution : 98.4993 %
||T1||/||T2|| : 0.1234
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 | | -0.035747 |
| 4 1 | 3 2 | 7 | | -0.115854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.379010 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374443 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278280 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374443 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313881 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246870 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278280 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.024501
Printed all double excitations greater than 0.198494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1895 %
Double Excitation Contribution : 95.8105 %
||T1||/||T2|| : 0.2091
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 | | -0.066766 |
| 4 1 | 3 2 | 7 | | -0.191222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.514735 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.498125 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288254 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8487
Printed all single excitations greater than 0.040937
Printed all double excitations greater than 0.195766
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= 0.575927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333796 9.083063
2 0.576032 15.674640
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= 0.576032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333796 9.083063
2 0.576032 15.674638
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.462253519685324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9235 %
Double Excitation Contribution : 9.0765 %
||T1||/||T2|| : 3.1650
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 | | 0.950149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110289 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131008 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119469 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5012 %
Double Excitation Contribution : 98.4988 %
||T1||/||T2|| : 0.1235
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 | | -0.035733 |
| 4 1 | 3 2 | 7 | | -0.115878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.378991 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374422 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278308 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374422 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313868 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246879 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278307 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.024505
Printed all double excitations greater than 0.198493
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333803 9.083228
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 -7.704483362300802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9302 %
Double Excitation Contribution : 9.0698 %
||T1||/||T2|| : 3.1663
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 | | 0.950184 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110211 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.130941 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119420 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100555 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060232
*******************************************************************************
--------------------------
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= 0.682599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3336604450 9.0793625640
2 0.5681814710 15.4610043078
3 0.6790608117 18.4781846488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.704625429561793
@@ 4 2 -7.470104403563917
@@ 4 3 -7.359225062852798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8390 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
||T1||/||T2|| : 6.7286
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 | | 0.985209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0083 % / 99.9917 %
||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 | -0.380894 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378986 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289934 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378986 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328044 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263959 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289934 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6081 %
Double Excitation Contribution (+/-): 0.0050 % / 99.3869 %
||T1||/||T2|| : 0.0782
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 | | -0.017987 |
| 4 1 | 2 2 | 6 | | 0.054741 |
| 4 1 | 3 2 | 7 | | 0.052528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519043 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.350204 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.246857 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519043 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.350204 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.246857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.015596
Printed all double excitations greater than 0.199391
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= 0.679061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333660 9.079360
2 0.568185 15.461094
3 0.679064 18.478271
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.359221872324121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8390 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
||T1||/||T2|| : 6.7286
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 | | 0.985209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0083 % / 99.9917 %
||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 | -0.380894 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378986 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289934 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378986 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328044 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263959 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289934 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6081 %
Double Excitation Contribution (+/-): 0.0050 % / 99.3869 %
||T1||/||T2|| : 0.0782
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 | | -0.017987 |
| 4 1 | 2 2 | 6 | | 0.054741 |
| 4 1 | 3 2 | 7 | | 0.052528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519043 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.350204 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.246857 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519043 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.350204 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.246857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.015596
Printed all double excitations greater than 0.199391
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= 0.568185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333657 9.079279
2 0.568285 15.463815
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= 0.568285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333657 9.079279
2 0.568285 15.463813
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.470001194669782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8390 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
||T1||/||T2|| : 6.7286
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 | | 0.985209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0083 % / 99.9917 %
||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 | -0.380877 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378966 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289962 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378966 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328032 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263973 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289962 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
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= 0.333657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333652 9.079123
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.704634240085835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8390 %
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
||T1||/||T2|| : 6.7286
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 | | 0.985209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9845965056
Total MP2 energy: -8.0275696130
Total CC2 energy: -8.0276992994
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1462862 | 3.98065 | 32106.100 | 95.99 |
| ^1A1 | 2 | 0.2432499 | 6.61917 | 53387.177 | 96.45 |
| ^1A1 | 3 | 0.2623516 | 7.13895 | 57579.524 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1278811 | 3.47982 | 28066.650 | 99.48 |
| ^3A1 | 2 | 0.2185303 | 5.94651 | 47961.855 | 99.32 |
| ^3A1 | 3 | 0.2603615 | 7.08480 | 57142.746 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1825009 | 4.96610 | 40054.322 | 95.39 |
| ^1B1 | 2 | 0.2677009 | 7.28451 | 58753.566 | 95.61 |
| ^1B1 | 3 | 0.3464324 | 9.42691 | 76033.132 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1650747 | 4.49191 | 36229.700 | 99.42 |
| ^3B1 | 2 | 0.2601537 | 7.07914 | 57097.144 | 99.01 |
| ^3B1 | 3 | 0.3234876 | 8.80254 | 70997.316 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1825009 | 4.96610 | 40054.322 | 95.39 |
| ^1B2 | 2 | 0.2677009 | 7.28451 | 58753.566 | 95.61 |
| ^1B2 | 3 | 0.3464324 | 9.42691 | 76033.132 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1650747 | 4.49191 | 36229.700 | 99.42 |
| ^3B2 | 2 | 0.2601537 | 7.07914 | 57097.144 | 99.01 |
| ^3B2 | 3 | 0.3234876 | 8.80254 | 70997.316 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3414038 | 9.29007 | 74929.472 | 95.48 |
| ^1A2 | 2 | 0.6851720 | 18.64448 | 150377.881 | 0.07 |
| ^1A2 | 3 | 0.7708876 | 20.97692 | 169190.274 | 16.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3420539 | 9.30776 | 75072.158 | 99.20 |
| ^3A2 | 2 | 0.6849267 | 18.63780 | 150324.023 | 0.00 |
| ^3A2 | 3 | 0.7727352 | 21.02719 | 169595.776 | 12.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8814131436
2 ^1A1 -7.7844494185
3 ^1A1 -7.7653476828
1 ^3A1 -7.8998182306
2 ^3A1 -7.8091690072
3 ^3A1 -7.7673377885
1 ^1B1 -7.8451983763
2 ^1B1 -7.7599983531
3 ^1B1 -7.6812668558
1 ^3B1 -7.8626246367
2 ^3B1 -7.7675455668
3 ^3B1 -7.7042117230
1 ^1B2 -7.8451983763
2 ^1B2 -7.7599983531
3 ^1B2 -7.6812668558
1 ^3B2 -7.8626246367
2 ^3B2 -7.7675455668
3 ^3B2 -7.7042117230
1 ^1A2 -7.6862955001
2 ^1A2 -7.3425272546
3 ^1A2 -7.2568116824
1 ^3A2 -7.6856453770
2 ^3A2 -7.3427726467
3 ^3A2 -7.2549640816
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0276992994
Total CCSD energy: -8.0381949600
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1378646 | 3.75149 | 30257.772 | 91.12 |
| ^1A1 | 2 | 0.2356487 | 6.41233 | 51718.919 | 92.03 |
| ^1A1 | 3 | 0.2567392 | 6.98623 | 56347.733 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1247449 | 3.39448 | 27378.342 | 98.73 |
| ^3A1 | 2 | 0.2154356 | 5.86230 | 47282.641 | 98.47 |
| ^3A1 | 3 | 0.2548853 | 6.93578 | 55940.851 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1743156 | 4.74337 | 38257.843 | 90.71 |
| ^1B1 | 2 | 0.2613448 | 7.11155 | 57358.561 | 91.46 |
| ^1B1 | 3 | 0.3376252 | 9.18725 | 74100.161 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1596496 | 4.34429 | 35039.030 | 98.32 |
| ^3B1 | 2 | 0.2550329 | 6.93980 | 55973.249 | 97.95 |
| ^3B1 | 3 | 0.3174781 | 8.63902 | 69678.399 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1743156 | 4.74337 | 38257.843 | 90.71 |
| ^1B2 | 2 | 0.2613448 | 7.11155 | 57358.561 | 91.46 |
| ^1B2 | 3 | 0.3376252 | 9.18725 | 74100.161 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1596496 | 4.34429 | 35039.030 | 98.32 |
| ^3B2 | 2 | 0.2550329 | 6.93980 | 55973.249 | 97.95 |
| ^3B2 | 3 | 0.3174781 | 8.63902 | 69678.399 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3338454 | 9.08440 | 73270.606 | 91.02 |
| ^1A2 | 2 | 0.5794794 | 15.76844 | 127181.036 | 1.56 |
| ^1A2 | 3 | 0.6999098 | 19.04551 | 153612.448 | 4.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3336764 | 9.07980 | 73233.513 | 97.87 |
| ^3A2 | 2 | 0.5718431 | 15.56064 | 125505.060 | 0.00 |
| ^3A2 | 3 | 0.6825989 | 18.57446 | 149813.139 | 0.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9003304070
2 ^1A1 -7.8025462234
3 ^1A1 -7.7814557946
1 ^3A1 -7.9134500529
2 ^3A1 -7.8227593945
3 ^3A1 -7.7833096839
1 ^1B1 -7.8638793980
2 ^1B1 -7.7768501244
3 ^1B1 -7.7005697832
1 ^3B1 -7.8785453917
2 ^3B1 -7.7831620694
3 ^3B1 -7.7207168114
1 ^1B2 -7.8638793980
2 ^1B2 -7.7768501244
3 ^1B2 -7.7005697832
1 ^3B2 -7.8785453917
2 ^3B2 -7.7831620694
3 ^3B2 -7.7207168114
1 ^1A2 -7.7043495133
2 ^1A2 -7.4587155167
3 ^1A2 -7.3382851415
1 ^3A2 -7.7045185217
2 ^3A2 -7.4663518269
3 ^3A2 -7.3555960689
Total SCF energy: -7.9845965056
Total RSTAR energy: -8.0381949600
Total CC3 energy: -8.0382858745
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1376190 | 3.74480 | 30203.874 | 90.96 |
| ^1A1 | 2 | 0.2356336 | 6.41192 | 51715.602 | 91.96 |
| ^1A1 | 3 | 0.2566442 | 6.98364 | 56326.887 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1247175 | 3.39373 | 27372.317 | 98.71 |
| ^3A1 | 2 | 0.2154580 | 5.86291 | 47287.554 | 98.45 |
| ^3A1 | 3 | 0.2548333 | 6.93437 | 55929.447 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1741991 | 4.74020 | 38232.273 | 90.60 |
| ^1B1 | 2 | 0.2612653 | 7.10939 | 57341.101 | 91.36 |
| ^1B1 | 3 | 0.3375974 | 9.18649 | 74094.054 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1595971 | 4.34286 | 35027.519 | 98.29 |
| ^3B1 | 2 | 0.2549962 | 6.93880 | 55965.187 | 97.92 |
| ^3B1 | 3 | 0.3174569 | 8.63844 | 69673.744 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1741991 | 4.74020 | 38232.273 | 90.60 |
| ^1B2 | 2 | 0.2612653 | 7.10939 | 57341.101 | 91.36 |
| ^1B2 | 3 | 0.3375974 | 9.18649 | 74094.054 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1595971 | 4.34286 | 35027.519 | 98.29 |
| ^3B2 | 2 | 0.2549962 | 6.93880 | 55965.187 | 97.92 |
| ^3B2 | 3 | 0.3174569 | 8.63844 | 69673.744 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3338025 | 9.08323 | 73261.183 | 90.93 |
| ^1A2 | 2 | 0.5760324 | 15.67464 | 126424.488 | 1.50 |
| ^1A2 | 3 | 0.6965171 | 18.95319 | 152867.824 | 4.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3336516 | 9.07912 | 73228.069 | 97.84 |
| ^3A2 | 2 | 0.5682847 | 15.46381 | 124724.069 | 0.00 |
| ^3A2 | 3 | 0.6790640 | 18.47827 | 149037.320 | 0.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9006668963
2 ^1A1 -7.8026522513
3 ^1A1 -7.7816416895
1 ^3A1 -7.9135684185
2 ^3A1 -7.8228279218
3 ^3A1 -7.7834525596
1 ^1B1 -7.8640868192
2 ^1B1 -7.7770205941
3 ^1B1 -7.7006885194
1 ^3B1 -7.8786887536
2 ^3B1 -7.7832897189
3 ^3B1 -7.7208289371
1 ^1B2 -7.8640868192
2 ^1B2 -7.7770205941
3 ^1B2 -7.7006885194
1 ^3B2 -7.8786887536
2 ^3B2 -7.7832897189
3 ^3B2 -7.7208289371
1 ^1A2 -7.7044833623
2 ^1A2 -7.4622535197
3 ^1A2 -7.3417688122
1 ^3A2 -7.7046342401
2 ^3A2 -7.4700011947
3 ^3A2 -7.3592218723
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 619.909 104.470
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 20 seconds
Total wall time used in DALTON: 1 minute 45 seconds
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare070.cluster