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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.28888916 Isotope 1
1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.305423 0.000000 1.000000 0.000000
IC 1.305423 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 387138.14 MHz ( 12.913538 cm-1)
@ Nuclear repulsion energy : 1.304347826087 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 1.14444336 2.90888470 9.70299492
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.29 seconds
Total CPU time used in HERMIT: 0.31 seconds
Total wall time used in HERMIT: 0.08 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
-2.498994 -0.574880 -0.164311 -0.065815
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.92320822541 6.94D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.942510
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.95401583286 1.42D-01 -3.08D-02 2 0 0 0
Virial theorem: -V/T = 1.967531
@ MULPOP Li 0.32; H -0.32;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.95660086236 2.76D-02 -2.59D-03 2 0 0 0
Virial theorem: -V/T = 1.971146
@ MULPOP Li 0.23; H -0.23;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.95680378080 6.07D-03 -2.03D-04 2 0 0 0
Virial theorem: -V/T = 1.971551
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 5 -7.95682231568 1.42D-03 -1.85D-05 2 0 0 0
Virial theorem: -V/T = 1.971595
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 6 -7.95682354662 2.75D-04 -1.23D-06 2 0 0 0
Virial theorem: -V/T = 1.971624
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 7 -7.95682358861 2.42D-05 -4.20D-08 2 0 0 0
Virial theorem: -V/T = 1.971633
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 8 -7.95682358882 2.40D-06 -2.09D-10 2 0 0 0
Virial theorem: -V/T = 1.971633
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 9 -7.95682358882 3.74D-07 -2.04D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.956823588817 3.74D-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 -2.42027849 -0.31886058 0.00485939 0.06821540 0.10743044
0.20370088 0.23385896 0.26826831 0.38825483 0.48254219
0.62390160 0.73266737 0.78540563 0.82025885 0.98777326
1.30232339 1.33350453 1.83649998 2.89656190 3.75344457
4.04795595 4.70144362
2 B1 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192
0.73941522 0.76441511 0.95576537 1.51525643 3.74757484
4.56469782
3 B2 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192
0.73941522 0.76441511 0.95576537 1.51525643 3.74757484
4.56469782
4 A2 0.23385896 0.73266737 0.78540563 3.75344457
E(LUMO) : 0.00485939 au (symmetry 1)
- E(HOMO) : -0.31886058 au (symmetry 1)
------------------------------------------
gap : 0.32371997 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.190 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.956823588817
@ Nuclear repulsion: 1.304347826087
@ Electronic energy: -9.261171414904
@ Final gradient norm: 0.000000374388
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare063.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 0.9908 -0.0123 -0.0263 0.0099 -0.0528 -0.0902 0.0000
2 Li :s -0.0320 0.8791 0.1455 0.0090 -0.9023 -0.7343 0.0000
3 Li :s -0.0243 -0.1526 -0.3567 1.0206 -1.0812 -0.2293 -0.0000
4 Li :s 0.0149 -0.3686 1.1131 -0.9107 2.8773 1.0307 -0.0000
5 Li :pz -0.1420 0.9497 -0.3465 0.2564 0.6815 0.3059 0.0000
6 Li :pz 0.0699 -0.4085 0.1230 1.3129 0.4095 -0.9205 -0.0000
7 Li :pz 0.0553 -0.3577 -0.4036 -1.5145 -0.6632 0.3166 -0.0000
8 Li :dxx 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 0.1235
9 Li :dyy 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 -0.1235
10 Li :dzz -0.0050 0.0212 0.0207 -0.0485 0.1095 -0.0547 -0.0000
11 Li :dxx 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 -0.5831
12 Li :dyy 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 0.5831
13 Li :dzz 0.0036 -0.0111 -0.0180 0.2776 -0.4054 0.5633 -0.0000
14 Li :fxxz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 0.0235
15 Li :fyyz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 -0.0235
16 Li :fzzz 0.0002 0.0006 0.0007 -0.0085 -0.0097 0.0712 -0.0000
17 H :s 0.0118 0.8011 -0.1136 0.1008 0.0242 0.2866 -0.0000
18 H :s 0.0327 -0.1567 0.0027 0.1816 -0.1468 -0.0674 -0.0000
19 H :s 0.0066 -0.0490 -0.1002 -1.0410 -0.0678 -0.4801 0.0000
21 H :pz -0.0087 -0.0095 0.0042 -0.0174 0.0615 -0.0967 0.0000
24 H :dzz -0.0005 0.0047 0.0001 -0.0063 0.0008 0.0165 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0167 0.1166 0.0805 0.1549 0.0000
2 Li :s -0.0490 -0.5644 0.0137 0.4856 0.0000
3 Li :s 4.8469 1.0538 -6.6345 2.0939 0.0000
4 Li :s -0.4736 -1.8106 -0.3082 -0.5992 -0.0000
5 Li :pz -0.6854 0.4754 -4.0998 0.9648 0.0000
6 Li :pz 4.8408 -0.2425 -0.6337 1.0866 0.0000
7 Li :pz -0.7744 -0.0868 1.7200 -0.6459 -0.0000
8 Li :dxx 0.0707 -0.1214 -0.1562 -0.4686 0.6058
9 Li :dyy 0.0707 -0.1214 -0.1562 -0.4686 -0.6058
10 Li :dzz -0.1405 -0.4490 0.0635 0.4105 -0.0000
11 Li :dxx -0.3172 0.6462 0.5823 0.2342 -0.3895
12 Li :dyy -0.3172 0.6462 0.5823 0.2342 0.3895
13 Li :dzz 1.3567 1.0706 -1.1872 -0.0228 0.0000
14 Li :fxxz 0.0103 0.1235 -0.3231 -0.0326 -0.2802
15 Li :fyyz 0.0103 0.1235 -0.3231 -0.0326 0.2802
16 Li :fzzz 0.0345 0.0710 -0.2731 -0.1095 0.0000
17 H :s -0.6329 -0.3361 0.3429 0.0436 -0.0000
18 H :s 0.9548 0.7204 -1.2117 0.9468 0.0000
19 H :s -6.4700 -1.1812 9.6355 -3.0827 -0.0000
20 H :pz 0.0023 0.0177 0.0314 -0.0262 -0.0000
21 H :pz -0.0130 -0.1639 0.0399 0.2794 0.0000
22 H :dxx -0.0307 -0.0153 0.0407 -0.0459 0.0040
23 H :dyy -0.0307 -0.0153 0.0407 -0.0459 -0.0040
24 H :dzz -0.0311 -0.0136 0.0332 -0.0552 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000
2 Li :px -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 -0.0000
3 Li :px 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000
4 Li :dxz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000
5 Li :dxz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 0.0000
6 Li :fxxx 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041
7 Li :fxyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124
8 Li :fxzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000
9 H :px 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000
10 H :px -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000
11 H :dxz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000
Orbital 8 9 10
1 Li :px -5.6638 -3.7553 1.7260
2 Li :px 1.4822 2.1462 -0.8208
3 Li :px 2.5950 1.3982 -0.6836
4 Li :dxz 0.1162 -1.4344 0.3134
5 Li :dxz -0.0098 0.2084 -0.1986
6 Li :fxxx 0.4262 0.1106 -0.0638
7 Li :fxyy 0.4262 0.1106 -0.0638
8 Li :fxzz 0.4696 -0.6103 -0.0398
9 H :px 0.0126 -0.1431 -0.3838
10 H :px -0.1625 2.2627 0.0177
11 H :dxz -0.0020 -0.0121 0.9896
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000
2 Li :py -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 0.0000
3 Li :py 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000
4 Li :dyz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000
5 Li :dyz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 -0.0000
6 Li :fxxy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124
7 Li :fyyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041
8 Li :fyzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000
9 H :py 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000
10 H :py -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000
11 H :dyz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000
Orbital 8 9 10
1 Li :py -5.6638 -3.7553 1.7260
2 Li :py 1.4822 2.1462 -0.8208
3 Li :py 2.5950 1.3982 -0.6836
4 Li :dyz 0.1162 -1.4344 0.3134
5 Li :dyz -0.0098 0.2084 -0.1986
6 Li :fxxy 0.4262 0.1106 -0.0638
7 Li :fyyy 0.4262 0.1106 -0.0638
8 Li :fyzz 0.4696 -0.6103 -0.0398
9 H :py 0.0126 -0.1431 -0.3838
10 H :py -0.1625 2.2627 0.0177
11 H :dyz -0.0020 -0.0121 0.9896
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2469 -1.2116 -0.8086 -0.1853
2 Li :dxy 1.1663 0.7789 0.4625 0.0669
3 Li :fxyz -0.0470 0.5603 -0.8327 -0.2070
4 H :dxy 0.0045 -0.0080 0.0216 1.0361
Total CPU time used in SIRIUS : 0.25 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4203
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.9852323894067405
Iter. 1: Coupled cluster CC2 energy : -7.9852301727661734
Iter. 2: Coupled cluster CC2 energy : -7.9852948393842800
Iter. 3: Coupled cluster CC2 energy : -7.9852973581103512
Iter. 4: Coupled cluster CC2 energy : -7.9852962566418153
Iter. 5: Coupled cluster CC2 energy : -7.9852966569181936
Iter. 6: Coupled cluster CC2 energy : -7.9852966873246549
Iter. 7: Coupled cluster CC2 energy : -7.9852966811715209
CC2 energy converged to within 0.10D-07 is -7.985296681172
Final 2-norm of the CC vector function: 1.38648368D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9568235888
Total MP2 energy: -7.9852323894
Total CC2 energy: -7.9852966812
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558053218 4.2396784725
2 0.2498859567 6.7997427766
3 0.2722960933 7.4095536147
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.829491359406381
@@ 1 2 -7.735410724465433
@@ 1 3 -7.713000587832226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3204 %
Double Excitation Contribution : 3.6796 %
||T1||/||T2|| : 5.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.894188 |
| 1 1 | 2 1 | 2 | | -0.201593 |
| 1 1 | 3 1 | 3 | | -0.323498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076285 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097015 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073555 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.063208 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.062552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3451 %
Double Excitation Contribution : 3.6549 %
||T1||/||T2|| : 5.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.899280 |
| 1 1 | 3 1 | 3 | | -0.363894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054901 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092991 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.052697 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056600 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.082809 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9706 %
Double Excitation Contribution : 4.0294 %
||T1||/||T2|| : 4.8803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.388464 |
| 1 1 | 2 1 | 2 | | 0.298279 |
| 1 1 | 3 1 | 3 | | 0.828040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043281 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.081807 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080882 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.067707 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.067167 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.062254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040147
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1375022961 3.7416278101
2 0.2259733596 6.1490479081
3 0.2712856717 7.3820586429
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847794385026709
@@ 1 2 -7.759323321615762
@@ 1 3 -7.714011009485378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5052 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4948 %
||T1||/||T2|| : 14.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.847194 |
| 1 1 | 2 1 | 2 | | -0.358624 |
| 1 1 | 3 1 | 3 | | -0.258914 |
| 1 1 | 4 1 | 4 | | -0.215363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026501 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028798 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027288 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014211 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6847 %
||T1||/||T2|| : 12.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.290465 |
| 1 1 | 2 1 | 2 | | 0.793647 |
| 1 1 | 3 1 | 3 | | -0.402111 |
| 1 1 | 6 1 | 6 | | -0.274008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045247 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017550 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017025 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021748 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.027154 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9867 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0133 %
||T1||/||T2|| : 9.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.417227 |
| 1 1 | 2 1 | 2 | | 0.244333 |
| 1 1 | 3 1 | 3 | | 0.834581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040896 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030161 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024601 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024571 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041015 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032767 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031106 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020132
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921575063 5.2288717335
2 0.2778116327 7.5596390759
3 0.3560640820 9.6889965395
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.793139174843589
@@ 2 2 -7.707485048454245
@@ 2 3 -7.629232599139459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6297 %
Double Excitation Contribution : 4.3703 %
||T1||/||T2|| : 4.6778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.819117 |
| 2 1 | 2 1 | 2 | | -0.507850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076533 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086170 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072283 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.066541 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061217 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047743 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043737 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7530 %
Double Excitation Contribution : 4.2470 %
||T1||/||T2|| : 4.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.526747 |
| 2 1 | 2 1 | 2 | | 0.796927 |
| 2 1 | 4 1 | 4 | | 0.197590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050880 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070157 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054111 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.066315 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073263 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.069671 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.059900 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.063533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2173 %
Double Excitation Contribution : 3.7827 %
||T1||/||T2|| : 5.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.966614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060557 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083791 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065391 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087878 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042800 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.066510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038899
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1711766210 4.6579528011
2 0.2680641422 7.2943963654
3 0.3360905363 9.1454887123
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.814120060195356
@@ 2 2 -7.717232539004701
@@ 2 3 -7.649206144883659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4642 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5358 %
||T1||/||T2|| : 13.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.724962 |
| 2 1 | 2 1 | 2 | | -0.595331 |
| 2 1 | 3 1 | 3 | | 0.276687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023117 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029899 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023068 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026038 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.024079 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016034 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.014671 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0146 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9854 %
||T1||/||T2|| : 10.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.673253 |
| 2 1 | 2 1 | 2 | | 0.661718 |
| 2 1 | 3 1 | 3 | | -0.213827 |
| 2 1 | 4 1 | 4 | | 0.214356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032310 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030126 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034288 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027158 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024677 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030378 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021180 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023200 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.020503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2663 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7337 %
||T1||/||T2|| : 11.6318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.354562 |
| 2 1 | 3 1 | 3 | | 0.917425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020820 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018441 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019189 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032404 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035390 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.026546 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017131
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921575063 5.2288717335
2 0.2778116327 7.5596390759
3 0.3560640820 9.6889965395
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.793139174843592
@@ 3 2 -7.707485048454246
@@ 3 3 -7.629232599139460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6297 %
Double Excitation Contribution : 4.3703 %
||T1||/||T2|| : 4.6778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.819117 |
| 3 1 | 2 1 | 2 | | -0.507850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076533 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086170 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072283 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.066541 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061217 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047743 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043737 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7530 %
Double Excitation Contribution : 4.2470 %
||T1||/||T2|| : 4.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.526747 |
| 3 1 | 2 1 | 2 | | 0.796927 |
| 3 1 | 4 1 | 4 | | 0.197590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050880 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070157 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054111 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.066315 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073263 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.069671 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.059900 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.063533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2173 %
Double Excitation Contribution : 3.7827 %
||T1||/||T2|| : 5.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.966614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060557 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083791 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065391 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087878 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042800 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.066510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038899
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1711766210 4.6579528011
2 0.2680641422 7.2943963654
3 0.3360905363 9.1454887123
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.814120060195355
@@ 3 2 -7.717232539004701
@@ 3 3 -7.649206144883659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4642 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5358 %
||T1||/||T2|| : 13.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.724962 |
| 3 1 | 2 1 | 2 | | -0.595331 |
| 3 1 | 3 1 | 3 | | 0.276687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023117 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029899 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023068 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026038 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.024079 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016034 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.014671 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0146 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9854 %
||T1||/||T2|| : 10.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.673253 |
| 3 1 | 2 1 | 2 | | 0.661718 |
| 3 1 | 3 1 | 3 | | -0.213827 |
| 3 1 | 4 1 | 4 | | 0.214356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032310 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030126 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034288 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027158 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024677 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030378 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021180 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023200 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.020503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2663 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7337 %
||T1||/||T2|| : 11.6318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.354562 |
| 3 1 | 3 1 | 3 | | 0.917425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020820 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018441 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019189 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032404 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035390 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.026546 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017131
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3508665762 9.5475652109
2 0.7109050388 19.3447101485
3 0.7885095290 21.4564357457
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.634430104991380
@@ 4 2 -7.274391642339623
@@ 4 3 -7.196787152212561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6473 %
Double Excitation Contribution : 4.3527 %
||T1||/||T2|| : 4.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.081176 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091940 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.085352 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074144 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.069603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0563 %
Double Excitation Contribution : 99.9437 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.023083 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004747
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1751 %
Double Excitation Contribution : 25.8249 %
||T1||/||T2|| : 1.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.611385 |
| 4 1 | 3 1 | 3 | | 0.600813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.313815 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.313795 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.116787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.172250
Printed all double excitations greater than 0.101636
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3513484137 9.5606766766
2 0.7107046058 19.3392560878
3 0.7897680496 21.4906818337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.633948267477446
@@ 4 2 -7.274592075388226
@@ 4 3 -7.195528631597587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2276 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7724 %
||T1||/||T2|| : 11.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.991597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034294 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041628 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034572 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.035968 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.034806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9574 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0426 %
||T1||/||T2|| : 6.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.574706 |
| 4 1 | 3 1 | 3 | | 0.802093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082017 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.082012 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.029005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028584
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9852966811715209
Iter. 1: Coupled cluster CCSD energy : -7.9907724169142815
Iter. 2: Coupled cluster CCSD energy : -7.9934077401270081
Iter. 3: Coupled cluster CCSD energy : -7.9934741200370727
Iter. 4: Coupled cluster CCSD energy : -7.9935099216540104
Iter. 5: Coupled cluster CCSD energy : -7.9935078129025365
Iter. 6: Coupled cluster CCSD energy : -7.9935082860723687
Iter. 7: Coupled cluster CCSD energy : -7.9935102064886072
Iter. 8: Coupled cluster CCSD energy : -7.9935105545371234
Iter. 9: Coupled cluster CCSD energy : -7.9935104525054248
Iter. 10: Coupled cluster CCSD energy : -7.9935104090945073
Iter. 11: Coupled cluster CCSD energy : -7.9935104011466764
CCSD energy converged to within 0.10D-07 is -7.993510401147
Final 2-norm of the CC vector function: 7.58871356D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9568235888
Total RSTAR energy: -7.9852966812
Total CCSD energy: -7.9935104011
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473715829 4.0101847632
2 0.2419920162 6.5849377288
3 0.2666852518 7.2568748508
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.846138818271719
@@ 1 2 -7.751518384936507
@@ 1 3 -7.726825149313250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866786 |
| 1 1 | 2 1 | 2 | | -0.207633 |
| 1 1 | 3 1 | 3 | | -0.318265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9780 %
Double Excitation Contribution : 8.0220 %
||T1||/||T2|| : 3.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.869129 |
| 1 1 | 3 1 | 3 | | -0.372248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.191810
Printed all double excitations greater than 0.056646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2161 %
Double Excitation Contribution : 7.7839 %
||T1||/||T2|| : 3.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.394437 |
| 1 1 | 2 1 | 2 | | 0.302072 |
| 1 1 | 3 1 | 3 | | 0.800449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055799
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347580734 3.6669537119
2 0.2224017858 6.0518604411
3 0.2656008374 7.2273664329
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.858752327702978
@@ 1 2 -7.771108615393628
@@ 1 3 -7.727909563748114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
||T1||/||T2|| : 9.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854506 |
| 1 1 | 2 1 | 2 | | -0.335233 |
| 1 1 | 3 1 | 3 | | -0.273963 |
| 1 1 | 4 1 | 4 | | -0.202549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
||T1||/||T2|| : 7.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.236728 |
| 1 1 | 2 1 | 2 | | 0.808796 |
| 1 1 | 3 1 | 3 | | -0.403629 |
| 1 1 | 6 1 | 6 | | -0.268982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9177 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0823 %
||T1||/||T2|| : 6.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.421790 |
| 1 1 | 2 1 | 2 | | 0.262600 |
| 1 1 | 3 1 | 3 | | 0.821903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028860
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1838543200 5.0029305398
2 0.2714557832 7.3866876137
3 0.3467676476 9.4360276902
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.809656081159435
@@ 2 2 -7.722054617908767
@@ 2 3 -7.646742753555597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.788499 |
| 2 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.535583 |
| 2 1 | 2 1 | 2 | | 0.765293 |
| 2 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663377326 4.5262799504
2 0.2631419589 7.1604569443
3 0.3295748124 8.9681868448
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.827172668546256
@@ 2 2 -7.730368442285680
@@ 2 3 -7.663935588794291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.727706 |
| 2 1 | 2 1 | 2 | | -0.590782 |
| 2 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660470 |
| 2 1 | 2 1 | 2 | | 0.669867 |
| 2 1 | 3 1 | 3 | | -0.202962 |
| 2 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1168 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
||T1||/||T2|| : 7.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.329383 |
| 2 1 | 3 1 | 3 | | 0.920690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027446
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1838543200 5.0029305398
2 0.2714557832 7.3866876137
3 0.3467676476 9.4360276902
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.809656081159433
@@ 3 2 -7.722054617908768
@@ 3 3 -7.646742753555595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.788499 |
| 3 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.535583 |
| 3 1 | 2 1 | 2 | | 0.765293 |
| 3 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663377326 4.5262799504
2 0.2631419589 7.1604569443
3 0.3295748124 8.9681868448
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.827172668546257
@@ 3 2 -7.730368442285680
@@ 3 3 -7.663935588794293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.727706 |
| 3 1 | 2 1 | 2 | | -0.590782 |
| 3 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660470 |
| 3 1 | 2 1 | 2 | | 0.669867 |
| 3 1 | 3 1 | 3 | | -0.202962 |
| 3 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1168 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
||T1||/||T2|| : 7.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.329383 |
| 3 1 | 3 1 | 3 | | 0.920690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027446
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429912214 9.3332659063
2 0.5936435501 16.1538627256
3 0.7177186916 19.5301190731
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.650519179742641
@@ 4 2 -7.399866851043942
@@ 4 3 -7.275791709499892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2044 %
Double Excitation Contribution : 8.7956 %
||T1||/||T2|| : 3.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3849 %
Double Excitation Contribution : 97.6151 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.047785 |
| 4 1 | 2 1 | 2 | | -0.034864 |
| 4 1 | 3 1 | 3 | | -0.142521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8806
Printed all single excitations greater than 0.030886
Printed all double excitations greater than 0.197601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3283 %
Double Excitation Contribution : 92.6717 %
||T1||/||T2|| : 0.2812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.105567 |
| 4 1 | 3 1 | 3 | | 0.245883 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8858
Printed all single excitations greater than 0.054142
Printed all double excitations greater than 0.192532
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429012886 9.3308187109
2 0.5856513450 15.9363837612
3 0.7027628570 19.1231501107
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.650609112521238
@@ 4 2 -7.407859056170667
@@ 4 3 -7.290747544131388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
||T1||/||T2|| : 6.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.328503 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8948
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8246 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1754 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.018993 |
| 4 1 | 2 1 | 2 | | -0.064874 |
| 4 1 | 3 1 | 3 | | -0.060608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.018162
Printed all double excitations greater than 0.199174
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.9935104011466764
Iter. 1: Coupled cluster CC3 energy : -7.9935104086251529
CC3 energy converged to within 0.10D-07 is -7.993510408625
Final 2-norm of the CC vector function: 2.28398786D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9568235888
Total RSTAR energy: -7.9935104011
Total CC3 energy: -7.9935104086
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 417
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.266685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473715919 4.0101850092
2 0.2419920152 6.5849377017
3 0.2666852547 7.2568749276
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.846138816710025
@@ 1 2 -7.751518393414030
@@ 1 3 -7.726825153966549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866786 |
| 1 1 | 2 1 | 2 | | -0.207633 |
| 1 1 | 3 1 | 3 | | -0.318265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9780 %
Double Excitation Contribution : 8.0220 %
||T1||/||T2|| : 3.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.869129 |
| 1 1 | 3 1 | 3 | | -0.372248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.191810
Printed all double excitations greater than 0.056646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2161 %
Double Excitation Contribution : 7.7839 %
||T1||/||T2|| : 3.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.394437 |
| 1 1 | 2 1 | 2 | | 0.302072 |
| 1 1 | 3 1 | 3 | | 0.800449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055799
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= 0.266685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147372 4.010185
2 0.241992 6.584938
3 0.266685 7.256875
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 -7.726825153966548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866786 |
| 1 1 | 2 1 | 2 | | -0.207633 |
| 1 1 | 3 1 | 3 | | -0.318265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9780 %
Double Excitation Contribution : 8.0220 %
||T1||/||T2|| : 3.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.869129 |
| 1 1 | 3 1 | 3 | | -0.372248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.191810
Printed all double excitations greater than 0.056646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2161 %
Double Excitation Contribution : 7.7839 %
||T1||/||T2|| : 3.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.394437 |
| 1 1 | 2 1 | 2 | | 0.302072 |
| 1 1 | 3 1 | 3 | | 0.800449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055799
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= 0.241992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147372 4.010185
2 0.241992 6.584938
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 -7.751518393414030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866786 |
| 1 1 | 2 1 | 2 | | -0.207633 |
| 1 1 | 3 1 | 3 | | -0.318265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9780 %
Double Excitation Contribution : 8.0220 %
||T1||/||T2|| : 3.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.869129 |
| 1 1 | 3 1 | 3 | | -0.372248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.191810
Printed all double excitations greater than 0.056646
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147372 4.010185
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.846138816710024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5171 %
Double Excitation Contribution : 8.4829 %
||T1||/||T2|| : 3.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866786 |
| 1 1 | 2 1 | 2 | | -0.207633 |
| 1 1 | 3 1 | 3 | | -0.318265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.265601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347580695 3.6669536035
2 0.2224017940 6.0518606662
3 0.2656008400 7.2273665047
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.858752339162302
@@ 1 2 -7.771108614599608
@@ 1 3 -7.727909568589541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
||T1||/||T2|| : 9.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854506 |
| 1 1 | 2 1 | 2 | | -0.335233 |
| 1 1 | 3 1 | 3 | | -0.273963 |
| 1 1 | 4 1 | 4 | | -0.202549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
||T1||/||T2|| : 7.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.236728 |
| 1 1 | 2 1 | 2 | | 0.808796 |
| 1 1 | 3 1 | 3 | | -0.403629 |
| 1 1 | 6 1 | 6 | | -0.268982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9177 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0823 %
||T1||/||T2|| : 6.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.421790 |
| 1 1 | 2 1 | 2 | | 0.262600 |
| 1 1 | 3 1 | 3 | | 0.821903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028860
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= 0.265601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134758 3.666954
2 0.222402 6.051861
3 0.265601 7.227367
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 -7.727909568589541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
||T1||/||T2|| : 9.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854506 |
| 1 1 | 2 1 | 2 | | -0.335233 |
| 1 1 | 3 1 | 3 | | -0.273963 |
| 1 1 | 4 1 | 4 | | -0.202549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
||T1||/||T2|| : 7.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.236728 |
| 1 1 | 2 1 | 2 | | 0.808796 |
| 1 1 | 3 1 | 3 | | -0.403629 |
| 1 1 | 6 1 | 6 | | -0.268982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9177 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0823 %
||T1||/||T2|| : 6.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.421790 |
| 1 1 | 2 1 | 2 | | 0.262600 |
| 1 1 | 3 1 | 3 | | 0.821903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028860
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= 0.222402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134758 3.666954
2 0.222402 6.051861
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.771108614599608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
||T1||/||T2|| : 9.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854506 |
| 1 1 | 2 1 | 2 | | -0.335233 |
| 1 1 | 3 1 | 3 | | -0.273963 |
| 1 1 | 4 1 | 4 | | -0.202549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5471 %
||T1||/||T2|| : 7.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.236728 |
| 1 1 | 2 1 | 2 | | 0.808796 |
| 1 1 | 3 1 | 3 | | -0.403629 |
| 1 1 | 6 1 | 6 | | -0.268982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024876
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134758 3.666954
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.858752339162302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7838 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2162 %
||T1||/||T2|| : 9.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.854506 |
| 1 1 | 2 1 | 2 | | -0.335233 |
| 1 1 | 3 1 | 3 | | -0.273963 |
| 1 1 | 4 1 | 4 | | -0.202549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1838543219 5.0029305929
2 0.2714557851 7.3866876656
3 0.3467676487 9.4360277198
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.809656086687681
@@ 2 2 -7.722054623479714
@@ 2 3 -7.646742759945925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.788499 |
| 2 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.535583 |
| 2 1 | 2 1 | 2 | | 0.765293 |
| 2 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
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= 0.346768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183854 5.002931
2 0.271456 7.386688
3 0.346768 9.436028
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 -7.646742759945925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.788499 |
| 2 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.535583 |
| 2 1 | 2 1 | 2 | | 0.765293 |
| 2 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
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= 0.271456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183854 5.002931
2 0.271456 7.386688
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.722054623479714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.788499 |
| 2 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.535583 |
| 2 1 | 2 1 | 2 | | 0.765293 |
| 2 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183854 5.002931
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.809656086687681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.788499 |
| 2 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.329575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663377357 4.5262800343
2 0.2631419614 7.1604570135
3 0.3295748165 8.9681869585
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.827172672941829
@@ 2 2 -7.730368447220815
@@ 2 3 -7.663935592096633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.727706 |
| 2 1 | 2 1 | 2 | | -0.590782 |
| 2 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660470 |
| 2 1 | 2 1 | 2 | | 0.669867 |
| 2 1 | 3 1 | 3 | | -0.202962 |
| 2 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1168 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
||T1||/||T2|| : 7.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.329383 |
| 2 1 | 3 1 | 3 | | 0.920690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027446
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= 0.329575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166338 4.526280
2 0.263142 7.160457
3 0.329575 8.968187
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 -7.663935592096633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.727706 |
| 2 1 | 2 1 | 2 | | -0.590782 |
| 2 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660470 |
| 2 1 | 2 1 | 2 | | 0.669867 |
| 2 1 | 3 1 | 3 | | -0.202962 |
| 2 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1168 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
||T1||/||T2|| : 7.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.329383 |
| 2 1 | 3 1 | 3 | | 0.920690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027446
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= 0.263142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166338 4.526280
2 0.263142 7.160457
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.730368447220815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.727706 |
| 2 1 | 2 1 | 2 | | -0.590782 |
| 2 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.660470 |
| 2 1 | 2 1 | 2 | | 0.669867 |
| 2 1 | 3 1 | 3 | | -0.202962 |
| 2 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166338 4.526280
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.827172672941829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.727706 |
| 2 1 | 2 1 | 2 | | -0.590782 |
| 2 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1838543219 5.0029305929
2 0.2714557851 7.3866876656
3 0.3467676487 9.4360277198
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.809656086687680
@@ 3 2 -7.722054623479712
@@ 3 3 -7.646742759945925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.788499 |
| 3 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.535583 |
| 3 1 | 2 1 | 2 | | 0.765293 |
| 3 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
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= 0.346768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183854 5.002931
2 0.271456 7.386688
3 0.346768 9.436028
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 -7.646742759945925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.788499 |
| 3 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.535583 |
| 3 1 | 2 1 | 2 | | 0.765293 |
| 3 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.938217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 |
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
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= 0.271456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183854 5.002931
2 0.271456 7.386688
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.722054623479712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.788499 |
| 3 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6973 %
Double Excitation Contribution : 8.3027 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.535583 |
| 3 1 | 2 1 | 2 | | 0.765293 |
| 3 1 | 4 1 | 4 | | 0.194977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183854 5.002931
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.809656086687680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0252 %
Double Excitation Contribution : 8.9748 %
||T1||/||T2|| : 3.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.788499 |
| 3 1 | 2 1 | 2 | | -0.508262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059916
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.329575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663377357 4.5262800343
2 0.2631419614 7.1604570135
3 0.3295748165 8.9681869585
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.827172672941828
@@ 3 2 -7.730368447220813
@@ 3 3 -7.663935592096633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.727706 |
| 3 1 | 2 1 | 2 | | -0.590782 |
| 3 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660470 |
| 3 1 | 2 1 | 2 | | 0.669867 |
| 3 1 | 3 1 | 3 | | -0.202962 |
| 3 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1168 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
||T1||/||T2|| : 7.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.329383 |
| 3 1 | 3 1 | 3 | | 0.920690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027446
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= 0.329575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166338 4.526280
2 0.263142 7.160457
3 0.329575 8.968187
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 -7.663935592096633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.727706 |
| 3 1 | 2 1 | 2 | | -0.590782 |
| 3 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660470 |
| 3 1 | 2 1 | 2 | | 0.669867 |
| 3 1 | 3 1 | 3 | | -0.202962 |
| 3 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1168 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8832 %
||T1||/||T2|| : 7.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.329383 |
| 3 1 | 3 1 | 3 | | 0.920690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027446
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= 0.263142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166338 4.526280
2 0.263142 7.160457
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.730368447220813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.727706 |
| 3 1 | 2 1 | 2 | | -0.590782 |
| 3 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9932 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.660470 |
| 3 1 | 2 1 | 2 | | 0.669867 |
| 3 1 | 3 1 | 3 | | -0.202962 |
| 3 1 | 4 1 | 4 | | 0.217091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166338 4.526280
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.827172672941828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5621 %
||T1||/||T2|| : 7.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.727706 |
| 3 1 | 2 1 | 2 | | -0.590782 |
| 3 1 | 3 1 | 3 | | 0.265710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.717719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429912232 9.3332659558
2 0.5936435575 16.1538629264
3 0.7177186988 19.5301192673
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.650519185399433
@@ 4 2 -7.399866851144443
@@ 4 3 -7.275791709840471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2044 %
Double Excitation Contribution : 8.7956 %
||T1||/||T2|| : 3.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3849 %
Double Excitation Contribution : 97.6151 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.047785 |
| 4 1 | 2 1 | 2 | | -0.034864 |
| 4 1 | 3 1 | 3 | | -0.142521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8806
Printed all single excitations greater than 0.030886
Printed all double excitations greater than 0.197601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3283 %
Double Excitation Contribution : 92.6717 %
||T1||/||T2|| : 0.2812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.105567 |
| 4 1 | 3 1 | 3 | | 0.245883 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8858
Printed all single excitations greater than 0.054142
Printed all double excitations greater than 0.192532
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= 0.717719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342991 9.333266
2 0.593644 16.153863
3 0.717719 19.530119
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.275791709840472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2044 %
Double Excitation Contribution : 8.7956 %
||T1||/||T2|| : 3.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3849 %
Double Excitation Contribution : 97.6151 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.047785 |
| 4 1 | 2 1 | 2 | | -0.034864 |
| 4 1 | 3 1 | 3 | | -0.142521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8806
Printed all single excitations greater than 0.030886
Printed all double excitations greater than 0.197601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3283 %
Double Excitation Contribution : 92.6717 %
||T1||/||T2|| : 0.2812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.105567 |
| 4 1 | 3 1 | 3 | | 0.245883 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8858
Printed all single excitations greater than 0.054142
Printed all double excitations greater than 0.192532
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= 0.593644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342991 9.333266
2 0.593644 16.153863
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.399866851144443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2044 %
Double Excitation Contribution : 8.7956 %
||T1||/||T2|| : 3.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3849 %
Double Excitation Contribution : 97.6151 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.047785 |
| 4 1 | 2 1 | 2 | | -0.034864 |
| 4 1 | 3 1 | 3 | | -0.142521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8806
Printed all single excitations greater than 0.030886
Printed all double excitations greater than 0.197601
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342991 9.333266
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.650519185399433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2044 %
Double Excitation Contribution : 8.7956 %
||T1||/||T2|| : 3.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059315
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.702763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429012917 9.3308187936
2 0.5856513525 15.9363839647
3 0.7027628645 19.1231503140
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.650609116959560
@@ 4 2 -7.407859056170642
@@ 4 3 -7.290747544141506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
||T1||/||T2|| : 6.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.328503 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8948
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8246 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1754 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.018993 |
| 4 1 | 2 1 | 2 | | -0.064874 |
| 4 1 | 3 1 | 3 | | -0.060608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.018162
Printed all double excitations greater than 0.199174
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= 0.702763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342901 9.330819
2 0.585651 15.936384
3 0.702763 19.123150
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.290747544141505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
||T1||/||T2|| : 6.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.328503 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8948
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8246 %
Double Excitation Contribution (+/-): 0.0000 % / 99.1754 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.018993 |
| 4 1 | 2 1 | 2 | | -0.064874 |
| 4 1 | 3 1 | 3 | | -0.060608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.018162
Printed all double excitations greater than 0.199174
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= 0.585651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342901 9.330819
2 0.585651 15.936384
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.407859056170642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
||T1||/||T2|| : 6.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.328503 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8948
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= 0.342901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342901 9.330819
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.650609116959560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0694 %
||T1||/||T2|| : 6.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 |
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028771
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9568235888
Total MP2 energy: -7.9852323894
Total CC2 energy: -7.9852966812
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1558053 | 4.23968 | 34195.315 | 96.32 |
| ^1A1 | 2 | 0.2498860 | 6.79974 | 54843.628 | 96.35 |
| ^1A1 | 3 | 0.2722961 | 7.40955 | 59762.084 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1375023 | 3.74163 | 30178.265 | 99.51 |
| ^3A1 | 2 | 0.2259734 | 6.14905 | 49595.419 | 99.32 |
| ^3A1 | 3 | 0.2712857 | 7.38206 | 59540.322 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1921575 | 5.22887 | 42173.697 | 95.63 |
| ^1B1 | 2 | 0.2778116 | 7.55964 | 60972.605 | 95.75 |
| ^1B1 | 3 | 0.3560641 | 9.68900 | 78147.032 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1711766 | 4.65795 | 37568.925 | 99.46 |
| ^3B1 | 2 | 0.2680641 | 7.29440 | 58833.278 | 99.01 |
| ^3B1 | 3 | 0.3360905 | 9.14549 | 73763.346 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1921575 | 5.22887 | 42173.697 | 95.63 |
| ^1B2 | 2 | 0.2778116 | 7.55964 | 60972.605 | 95.75 |
| ^1B2 | 3 | 0.3560641 | 9.68900 | 78147.032 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1711766 | 4.65795 | 37568.925 | 99.46 |
| ^3B2 | 2 | 0.2680641 | 7.29440 | 58833.278 | 99.01 |
| ^3B2 | 3 | 0.3360905 | 9.14549 | 73763.346 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3508666 | 9.54757 | 77006.312 | 95.65 |
| ^1A2 | 2 | 0.7109050 | 19.34471 | 156025.620 | 0.06 |
| ^1A2 | 3 | 0.7885095 | 21.45644 | 173057.837 | 74.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3513484 | 9.56068 | 77112.063 | 99.23 |
| ^3A2 | 2 | 0.7107046 | 19.33926 | 155981.630 | 0.00 |
| ^3A2 | 3 | 0.7897680 | 21.49068 | 173334.050 | 97.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8294913594
2 ^1A1 -7.7354107245
3 ^1A1 -7.7130005878
1 ^3A1 -7.8477943850
2 ^3A1 -7.7593233216
3 ^3A1 -7.7140110095
1 ^1B1 -7.7931391748
2 ^1B1 -7.7074850485
3 ^1B1 -7.6292325991
1 ^3B1 -7.8141200602
2 ^3B1 -7.7172325390
3 ^3B1 -7.6492061449
1 ^1B2 -7.7931391748
2 ^1B2 -7.7074850485
3 ^1B2 -7.6292325991
1 ^3B2 -7.8141200602
2 ^3B2 -7.7172325390
3 ^3B2 -7.6492061449
1 ^1A2 -7.6344301050
2 ^1A2 -7.2743916423
3 ^1A2 -7.1967871522
1 ^3A2 -7.6339482675
2 ^3A2 -7.2745920754
3 ^3A2 -7.1955286316
Total SCF energy: -7.9568235888
Total RSTAR energy: -7.9852966812
Total CCSD energy: -7.9935104011
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1473716 | 4.01018 | 32344.324 | 91.52 |
| ^1A1 | 2 | 0.2419920 | 6.58494 | 53111.108 | 91.98 |
| ^1A1 | 3 | 0.2666853 | 7.25687 | 58530.647 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1347581 | 3.66695 | 29575.978 | 98.78 |
| ^3A1 | 2 | 0.2224018 | 6.05186 | 48811.549 | 98.45 |
| ^3A1 | 3 | 0.2656008 | 7.22737 | 58292.645 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
| ^1B1 | 2 | 0.2714558 | 7.38669 | 59577.657 | 91.70 |
| ^1B1 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1663377 | 4.52628 | 36506.912 | 98.44 |
| ^3B1 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
| ^3B1 | 3 | 0.3295748 | 8.96819 | 72333.310 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
| ^1B2 | 2 | 0.2714558 | 7.38669 | 59577.657 | 91.70 |
| ^1B2 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1663377 | 4.52628 | 36506.912 | 98.44 |
| ^3B2 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
| ^3B2 | 3 | 0.3295748 | 8.96819 | 72333.310 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3429912 | 9.33327 | 75277.871 | 91.20 |
| ^1A2 | 2 | 0.5936436 | 16.15386 | 130289.698 | 2.38 |
| ^1A2 | 3 | 0.7177187 | 19.53012 | 157521.044 | 7.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3429013 | 9.33082 | 75258.133 | 97.93 |
| ^3A2 | 2 | 0.5856513 | 15.93638 | 128535.612 | 0.00 |
| ^3A2 | 3 | 0.7027629 | 19.12315 | 154238.618 | 0.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8461388183
2 ^1A1 -7.7515183849
3 ^1A1 -7.7268251493
1 ^3A1 -7.8587523277
2 ^3A1 -7.7711086154
3 ^3A1 -7.7279095637
1 ^1B1 -7.8096560812
2 ^1B1 -7.7220546179
3 ^1B1 -7.6467427536
1 ^3B1 -7.8271726685
2 ^3B1 -7.7303684423
3 ^3B1 -7.6639355888
1 ^1B2 -7.8096560812
2 ^1B2 -7.7220546179
3 ^1B2 -7.6467427536
1 ^3B2 -7.8271726685
2 ^3B2 -7.7303684423
3 ^3B2 -7.6639355888
1 ^1A2 -7.6505191797
2 ^1A2 -7.3998668510
3 ^1A2 -7.2757917095
1 ^3A2 -7.6506091125
2 ^3A2 -7.4078590562
3 ^3A2 -7.2907475441
Total SCF energy: -7.9568235888
Total RSTAR energy: -7.9935104011
Total CC3 energy: -7.9935104086
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1473716 | 4.01019 | 32344.326 | 91.52 |
| ^1A1 | 2 | 0.2419920 | 6.58494 | 53111.108 | 91.98 |
| ^1A1 | 3 | 0.2666853 | 7.25687 | 58530.647 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1347581 | 3.66695 | 29575.977 | 98.78 |
| ^3A1 | 2 | 0.2224018 | 6.05186 | 48811.551 | 98.45 |
| ^3A1 | 3 | 0.2656008 | 7.22737 | 58292.646 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
| ^1B1 | 2 | 0.2714558 | 7.38669 | 59577.658 | 91.70 |
| ^1B1 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1663377 | 4.52628 | 36506.913 | 98.44 |
| ^3B1 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
| ^3B1 | 3 | 0.3295748 | 8.96819 | 72333.311 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 |
| ^1B2 | 2 | 0.2714558 | 7.38669 | 59577.658 | 91.70 |
| ^1B2 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1663377 | 4.52628 | 36506.913 | 98.44 |
| ^3B2 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 |
| ^3B2 | 3 | 0.3295748 | 8.96819 | 72333.311 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3429912 | 9.33327 | 75277.872 | 91.20 |
| ^1A2 | 2 | 0.5936436 | 16.15386 | 130289.700 | 2.38 |
| ^1A2 | 3 | 0.7177187 | 19.53012 | 157521.045 | 7.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3429013 | 9.33082 | 75258.134 | 97.93 |
| ^3A2 | 2 | 0.5856514 | 15.93638 | 128535.614 | 0.00 |
| ^3A2 | 3 | 0.7027629 | 19.12315 | 154238.619 | 0.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8461388167
2 ^1A1 -7.7515183934
3 ^1A1 -7.7268251540
1 ^3A1 -7.8587523392
2 ^3A1 -7.7711086146
3 ^3A1 -7.7279095686
1 ^1B1 -7.8096560867
2 ^1B1 -7.7220546235
3 ^1B1 -7.6467427599
1 ^3B1 -7.8271726729
2 ^3B1 -7.7303684472
3 ^3B1 -7.6639355921
1 ^1B2 -7.8096560867
2 ^1B2 -7.7220546235
3 ^1B2 -7.6467427599
1 ^3B2 -7.8271726729
2 ^3B2 -7.7303684472
3 ^3B2 -7.6639355921
1 ^1A2 -7.6505191854
2 ^1A2 -7.3998668511
3 ^1A2 -7.2757917098
1 ^3A2 -7.6506091170
2 ^3A2 -7.4078590562
3 ^3A2 -7.2907475441
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 277.029 44.457
Date and time (Linux) : Wed Oct 9 17:26:42 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 38 seconds
Total wall time used in DALTON: 44.59 seconds
Date and time (Linux) : Wed Oct 9 17:26:42 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink