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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 17:25:19 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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 -0.17584557 Isotope 1
1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.483673 0.000000 1.000000 0.000000
IC 0.483673 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1044877.94 MHz ( 34.853377 cm-1)
@ Nuclear repulsion energy : 2.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.69661770 1.77062547 5.90617082
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 0.24 seconds
Total CPU time used in HERMIT: 0.26 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.570353 -0.508791 -0.154799 -0.070057
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 17:25:19 2019
Host name : nazare072.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 -7.61539417326 1.18D+00 -7.62D+00 2 0 0 0
Virial theorem: -V/T = 1.844541
@ MULPOP Li 0.45; H -0.45;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.66927209938 2.26D-01 -5.39D-02 2 0 0 0
Virial theorem: -V/T = 1.886301
@ MULPOP Li -0.18; H 0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.67637585204 6.78D-02 -7.10D-03 2 0 0 0
Virial theorem: -V/T = 1.891018
@ MULPOP Li -0.32; H 0.32;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.67819195205 2.64D-02 -1.82D-03 2 0 0 0
Virial theorem: -V/T = 1.892489
@ MULPOP Li -0.32; H 0.32;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.67865846661 5.99D-03 -4.67D-04 2 0 0 0
Virial theorem: -V/T = 1.893013
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 6 -7.67868913293 9.25D-04 -3.07D-05 2 0 0 0
Virial theorem: -V/T = 1.893083
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 7 -7.67868975732 8.71D-05 -6.24D-07 2 0 0 0
Virial theorem: -V/T = 1.893101
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 8 -7.67868975991 9.35D-06 -2.58D-09 2 0 0 0
Virial theorem: -V/T = 1.893101
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 9 -7.67868975993 1.08D-06 -2.11D-11 2 0 0 0
Virial theorem: -V/T = 1.893101
@ MULPOP Li -0.30; H 0.30;
-----------------------------------------------------------------------------
@ 10 -7.67868975993 3.73D-07 -3.82D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.678689759928 3.73D-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 -2.51565283 -0.30583260 0.00541362 0.06275367 0.10618487
0.21154577 0.23583599 0.23980452 0.37852504 0.56696838
0.64956234 0.73335662 0.75229888 0.78682627 1.08049452
1.30763384 1.82160905 2.06488349 2.49811384 3.70803873
4.68445646 4.83058681
2 B1 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015
0.74697973 0.76774222 0.93431245 1.75891538 3.72876648
4.65726693
3 B2 0.03697756 0.12616849 0.23564964 0.36993742 0.70901015
0.74697973 0.76774222 0.93431245 1.75891538 3.72876648
4.65726693
4 A2 0.23583599 0.73335662 0.78682627 3.70803873
E(LUMO) : 0.00541362 au (symmetry 1)
- E(HOMO) : -0.30583260 au (symmetry 1)
------------------------------------------
gap : 0.31124622 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.172 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.678689759928
@ Nuclear repulsion: 2.142857142857
@ Electronic energy: -9.821546902785
@ Final gradient norm: 0.000000373168
Date and time (Linux) : Wed Oct 9 17:25:19 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0069 0.0482 -0.0554 0.0128 -0.1629 -0.0103 0.0000
2 Li :s 0.0981 1.7416 -0.1109 0.1367 -1.5224 -0.0906 0.0000
3 Li :s -0.0335 -0.3689 0.1792 3.3294 -0.1463 1.4823 -0.0000
4 Li :s -0.0495 -0.8141 1.2641 -1.0223 3.3010 0.5442 -0.0000
5 Li :pz -0.0083 1.5261 -0.2513 0.8083 1.7370 0.1288 0.0000
6 Li :pz 0.0075 -0.6510 0.1194 1.3325 -0.2069 -0.2337 -0.0000
7 Li :pz 0.0029 -0.5930 -0.4423 -1.7843 -1.0701 0.2722 -0.0000
8 Li :dxx 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 0.1258
9 Li :dyy 0.0000 -0.0224 0.0125 0.0686 -0.0698 0.2894 -0.1258
10 Li :dzz 0.0013 0.0208 0.0115 0.0463 0.0172 0.0347 -0.0000
11 Li :dxx -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 -0.5844
12 Li :dyy -0.0023 -0.0359 -0.1126 -0.1458 -0.3654 -0.4749 0.5844
13 Li :dzz -0.0008 -0.0226 -0.0337 0.2458 -0.5361 0.7260 -0.0000
14 Li :fxxz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 0.0253
15 Li :fyyz 0.0015 -0.0085 0.0039 0.0538 -0.0483 0.1804 -0.0253
16 Li :fzzz 0.0012 -0.0000 0.0055 0.0765 -0.0474 0.1634 -0.0000
17 H :s 0.1727 0.9467 -0.1515 0.0671 0.1065 0.3171 -0.0000
18 H :s -0.0790 -0.2475 -0.0160 0.4589 -0.6566 0.5579 -0.0000
19 H :s -0.0891 -0.3685 -0.3484 -3.6795 0.2606 -3.5329 0.0000
20 H :pz -0.0128 -0.0101 0.0053 0.0023 0.0049 -0.0014 -0.0000
21 H :pz 0.0025 -0.0267 0.0228 -0.0800 0.1656 -0.1794 0.0000
22 H :dxx -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 -0.0057
23 H :dyy -0.0017 0.0050 0.0016 -0.0115 0.0104 0.0099 0.0057
24 H :dzz 0.0019 0.0105 -0.0042 -0.0107 -0.0068 0.0173 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0942 -0.3463 0.2066 0.1030 0.0000
2 Li :s 0.6755 -0.7073 0.7959 0.6794 0.0000
3 Li :s -11.9345 1.5135 -20.3944 -5.0721 -0.0000
4 Li :s 0.3084 2.6520 -0.2494 -0.0667 -0.0000
5 Li :pz -0.0659 2.1991 -4.9695 -4.0891 0.0000
6 Li :pz -4.5661 -0.8907 -1.9629 0.5244 -0.0000
7 Li :pz 1.1623 -0.9717 2.5115 1.9502 0.0000
8 Li :dxx -0.2693 -0.1702 -0.7091 0.6505 0.6238
9 Li :dyy -0.2693 -0.1702 -0.7091 0.6505 -0.6238
10 Li :dzz -0.1440 0.1460 -0.2583 -0.3300 -0.0000
11 Li :dxx 0.6129 -0.8915 1.1583 -0.0273 -0.3997
12 Li :dyy 0.6129 -0.8915 1.1583 -0.0273 0.3997
13 Li :dzz -0.8195 -1.1639 -0.8635 0.4163 -0.0000
14 Li :fxxz -0.2260 -0.1691 -0.6720 0.1462 -0.2605
15 Li :fyyz -0.2260 -0.1691 -0.6720 0.1462 0.2605
16 Li :fzzz -0.2690 -0.1620 -0.6564 0.2236 0.0000
17 H :s 0.8569 0.4328 0.4810 -0.1079 -0.0000
18 H :s -1.7792 -1.7959 -3.3583 0.0898 -0.0000
19 H :s 12.9617 1.3399 24.4978 3.2254 0.0000
20 H :pz -0.0268 0.0126 -0.0296 0.0023 -0.0000
21 H :pz 0.1900 0.3995 0.4307 -0.3828 0.0000
22 H :dxx 0.0379 0.0315 0.0530 0.0485 0.0012
23 H :dyy 0.0379 0.0315 0.0530 0.0485 -0.0012
24 H :dzz 0.0483 -0.0104 0.0739 0.0757 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 0.0000
2 Li :px -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 -0.0000
3 Li :px 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 -0.0000
4 Li :dxz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 0.0000
5 Li :dxz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 -0.0000
6 Li :fxxx 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041
7 Li :fxyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124
8 Li :fxzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 -0.0000
9 H :px 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000
10 H :px -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000
11 H :dxz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 0.0000
Orbital 8 9 10
1 Li :px -5.3139 12.1899 3.2811
2 Li :px 1.2623 -6.4661 -1.3056
3 Li :px 2.4727 -4.6509 -1.3747
4 Li :dxz 0.1747 2.0084 0.0339
5 Li :dxz -0.0551 -0.5677 -0.0746
6 Li :fxxx 0.4226 -0.2780 -0.1442
7 Li :fxyy 0.4226 -0.2780 -0.1442
8 Li :fxzz 0.4676 0.2533 -0.2516
9 H :px 0.0134 0.1019 -0.5405
10 H :px -0.1463 -3.1349 0.1562
11 H :dxz -0.0215 0.0891 1.0316
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4181 -0.4996 0.4664 -3.4442 2.6824 1.6905 -0.0000
2 Li :py -0.5235 -1.4882 -0.3982 3.9682 -1.4531 -0.8602 0.0000
3 Li :py 0.9871 1.3168 -0.1191 0.5575 -1.0158 -0.6555 0.0000
4 Li :dyz 0.0321 -0.0442 0.4414 0.1225 1.8032 0.0954 -0.0000
5 Li :dyz -0.0969 0.2012 -1.2102 0.0179 -0.9798 0.1145 0.0000
6 Li :fxxy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 -0.6124
7 Li :fyyy 0.0149 0.0606 -0.0334 -0.1958 -0.0822 -0.2017 0.2041
8 Li :fyzz 0.0202 0.0480 0.0768 -0.1905 0.1222 0.6664 0.0000
9 H :py 0.0038 -0.0065 0.0108 -0.0097 0.0640 0.0375 -0.0000
10 H :py -0.0119 0.0221 -0.2552 -0.0694 -0.5739 -0.4579 -0.0000
11 H :dyz -0.0002 -0.0017 0.0132 0.0071 0.0167 -0.0029 -0.0000
Orbital 8 9 10
1 Li :py -5.3139 12.1899 3.2811
2 Li :py 1.2623 -6.4661 -1.3056
3 Li :py 2.4727 -4.6509 -1.3747
4 Li :dyz 0.1747 2.0084 0.0339
5 Li :dyz -0.0551 -0.5677 -0.0746
6 Li :fxxy 0.4226 -0.2780 -0.1442
7 Li :fyyy 0.4226 -0.2780 -0.1442
8 Li :fyzz 0.4676 0.2533 -0.2516
9 H :py 0.0134 0.1019 -0.5405
10 H :py -0.1463 -3.1349 0.1562
11 H :dyz -0.0215 0.0891 1.0316
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2517 -1.2475 -0.7600 -0.3606
2 Li :dxy 1.1688 0.7993 0.4281 0.1703
3 Li :fxyz -0.0506 0.5210 -0.8596 -0.2118
4 H :dxy 0.0114 -0.0024 0.0336 1.0640
Total CPU time used in SIRIUS : 0.23 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:19 2019
Host name : nazare072.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 -2.5157
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 : -7.7081461096739261
Iter. 1: Coupled cluster CC2 energy : -7.7081444579587641
Iter. 2: Coupled cluster CC2 energy : -7.7082069295570905
Iter. 3: Coupled cluster CC2 energy : -7.7082097552929847
Iter. 4: Coupled cluster CC2 energy : -7.7082085972619598
Iter. 5: Coupled cluster CC2 energy : -7.7082092182146242
Iter. 6: Coupled cluster CC2 energy : -7.7082092110842639
CC2 energy converged to within 0.10D-07 is -7.708209211084
Final 2-norm of the CC vector function: 5.38032744D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6786897599
Total MP2 energy: -7.7081461097
Total CC2 energy: -7.7082092111
+--------------------------------------------+
! 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 0.1249237027 3.3993468720
2 0.2341908745 6.3726578657
3 0.2493466790 6.7850682833
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.583285508352853
@@ 1 2 -7.474018336539213
@@ 1 3 -7.458862532099346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7907 %
Double Excitation Contribution : 3.2093 %
||T1||/||T2|| : 5.4917
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 | | 0.866207 |
| 1 1 | 2 1 | 2 | | -0.220812 |
| 1 1 | 3 1 | 3 | | -0.375808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066681 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085587 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.068064 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062764 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.053488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8058 %
Double Excitation Contribution : 4.1942 %
||T1||/||T2|| : 4.7794
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 | | 0.914802 |
| 1 1 | 3 1 | 3 | | -0.285151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056788 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.097523 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050752 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.060047 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.103162 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.046319 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.054938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7389 %
Double Excitation Contribution : 4.2611 %
||T1||/||T2|| : 4.7401
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 | | 0.437217 |
| 1 1 | 3 1 | 3 | | 0.826392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052631 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044017 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.080453 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.050417 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.076454 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064007 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.072709 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.056608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195693
Printed all double excitations greater than 0.041285
--------------------------
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 0.1035766883 2.8184650594
2 0.2090079265 5.6873949922
3 0.2492627112 6.7827834036
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.604632522825510
@@ 1 2 -7.499201284537416
@@ 1 3 -7.458946499886734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5538 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4462 %
||T1||/||T2|| : 14.9369
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 | | 0.818976 |
| 1 1 | 2 1 | 2 | | -0.360917 |
| 1 1 | 3 1 | 3 | | -0.310926 |
| 1 1 | 6 1 | 6 | | -0.203341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022573 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026081 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027235 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016424 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.026455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2371 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7629 %
||T1||/||T2|| : 11.4049
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 | | 0.313421 |
| 1 1 | 2 1 | 2 | | 0.774142 |
| 1 1 | 3 1 | 3 | | -0.367166 |
| 1 1 | 6 1 | 6 | | 0.342213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047996 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018238 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022567 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022792 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029674 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.017790 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9469 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0531 %
||T1||/||T2|| : 9.6933
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 | | 0.454456 |
| 1 1 | 3 1 | 3 | | 0.836941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040005 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.027870 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024874 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031249 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040490 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032266 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.036019 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020524
*******************************************************************************
--------------------------
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 0.1703885576 4.6365085066
2 0.2576485356 7.0109732930
3 0.3389065218 9.2221155751
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.537820653457297
@@ 2 2 -7.450560675497022
@@ 2 3 -7.369302689314858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6328 %
Double Excitation Contribution : 4.3672 %
||T1||/||T2|| : 4.6795
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 | | 0.783370 |
| 2 1 | 2 1 | 2 | | -0.557899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074305 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080769 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068401 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072084 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.054744 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.049287 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044766 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5135 %
Double Excitation Contribution : 4.4865 %
||T1||/||T2|| : 4.6140
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 | | 0.575647 |
| 2 1 | 2 1 | 2 | | 0.754279 |
| 2 1 | 4 1 | 4 | | 0.225027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060512 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078172 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045326 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.069198 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060467 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065564 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061896 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.063880 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.055180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8916 %
Double Excitation Contribution : 4.1084 %
||T1||/||T2|| : 4.8312
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 | | 0.966959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.063867 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086877 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065608 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.100361 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.050478 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040538
*******************************************************************************
--------------------------
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 0.1416305704 3.8539638658
2 0.2468545091 6.7172528922
3 0.3226225834 8.7790070707
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.566578640729606
@@ 2 2 -7.461354701943229
@@ 2 3 -7.385586627720837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5232 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4768 %
||T1||/||T2|| : 14.4483
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 | | 0.663222 |
| 2 1 | 2 1 | 2 | | -0.649499 |
| 2 1 | 3 1 | 3 | | -0.256986 |
| 2 1 | 4 1 | 4 | | -0.237314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019811 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025607 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019868 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026123 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.013825 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.019595 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014003 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017019 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8979 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1021 %
||T1||/||T2|| : 9.4729
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 | | 0.734035 |
| 2 1 | 2 1 | 2 | | 0.592693 |
| 2 1 | 4 1 | 4 | | 0.248510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036121 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043857 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032789 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.043289 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.021345 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027935 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022496 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027128 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2059 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7941 %
||T1||/||T2|| : 11.1774
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 | | -0.332414 |
| 2 1 | 3 1 | 3 | | 0.926332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019450 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019989 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033869 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036386 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030027 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033326 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.018385 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.027921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017822
*******************************************************************************
--------------------------
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 0.1703885576 4.6365085066
2 0.2576485356 7.0109732930
3 0.3389065218 9.2221155751
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.537820653457297
@@ 3 2 -7.450560675497021
@@ 3 3 -7.369302689314861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6328 %
Double Excitation Contribution : 4.3672 %
||T1||/||T2|| : 4.6795
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 | | 0.783370 |
| 3 1 | 2 1 | 2 | | -0.557899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074305 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080769 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068401 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072084 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.054744 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.049287 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044766 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5135 %
Double Excitation Contribution : 4.4865 %
||T1||/||T2|| : 4.6140
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 | | 0.575647 |
| 3 1 | 2 1 | 2 | | 0.754279 |
| 3 1 | 4 1 | 4 | | 0.225027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060512 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078172 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.045326 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.069198 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060467 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065564 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061896 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.063880 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.055180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8916 %
Double Excitation Contribution : 4.1084 %
||T1||/||T2|| : 4.8312
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 | | 0.966959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.063867 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086877 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065608 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.100361 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.050478 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040538
*******************************************************************************
--------------------------
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 0.1416305704 3.8539638658
2 0.2468545091 6.7172528922
3 0.3226225834 8.7790070707
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.566578640729605
@@ 3 2 -7.461354701943229
@@ 3 3 -7.385586627720836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5232 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4768 %
||T1||/||T2|| : 14.4483
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 | | 0.663222 |
| 3 1 | 2 1 | 2 | | -0.649499 |
| 3 1 | 3 1 | 3 | | -0.256986 |
| 3 1 | 4 1 | 4 | | -0.237314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019811 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025607 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019868 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.026123 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.013825 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.019595 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016043 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014003 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.017019 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8979 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1021 %
||T1||/||T2|| : 9.4729
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 | | 0.734035 |
| 3 1 | 2 1 | 2 | | 0.592693 |
| 3 1 | 4 1 | 4 | | 0.248510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036121 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043857 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032789 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.043289 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.021345 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027935 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022496 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027128 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.023445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2059 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7941 %
||T1||/||T2|| : 11.1774
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 | | -0.332414 |
| 3 1 | 3 1 | 3 | | 0.926332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019450 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019989 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033869 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036386 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030027 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.033326 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.018385 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.027921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017822
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3325719851 9.0497440653
2 0.6858492015 18.6629061324
3 0.7568412739 20.5946986908
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.375637225936342
@@ 4 2 -7.022360009572362
@@ 4 3 -6.951367937156910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3488 %
Double Excitation Contribution : 4.6512 %
||T1||/||T2|| : 4.5277
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 | | 0.972569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.082076 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091224 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083828 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.085423 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.047674 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.065112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0660 %
Double Excitation Contribution : 99.9340 %
||T1||/||T2|| : 0.0257
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 | | 0.024935 |
| 4 1 | 3 1 | 3 | | 0.005941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005140
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3992 %
Double Excitation Contribution : 20.6008 %
||T1||/||T2|| : 1.9632
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 | | 0.719020 |
| 4 1 | 3 1 | 3 | | 0.518670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.260300 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.260311 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.133875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.178212
Printed all double excitations greater than 0.090776
*******************************************************************************
--------------------------
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.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3330677130 9.0632335075
2 0.6856203063 18.6566775763
3 0.7569456219 20.5975381436
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.375141498044137
@@ 4 2 -7.022588904805268
@@ 4 3 -6.951263589181475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1951 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8049 %
||T1||/||T2|| : 11.1013
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 | | 0.990712 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034046 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040920 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033566 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.041146 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.020264 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.032360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6567 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 : 20.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6083 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3917 %
||T1||/||T2|| : 8.4176
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 | | -0.717454 |
| 4 1 | 3 1 | 3 | | -0.681392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058906 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.058912 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.029708 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.025934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023594
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 : -7.7082092110842639
Iter. 1: Coupled cluster CCSD energy : -7.7142927835836694
Iter. 2: Coupled cluster CCSD energy : -7.7176288777093722
Iter. 3: Coupled cluster CCSD energy : -7.7177543148183245
Iter. 4: Coupled cluster CCSD energy : -7.7178303611499395
Iter. 5: Coupled cluster CCSD energy : -7.7178342685417638
Iter. 6: Coupled cluster CCSD energy : -7.7178381035063790
Iter. 7: Coupled cluster CCSD energy : -7.7178430227580046
Iter. 8: Coupled cluster CCSD energy : -7.7178436066510034
Iter. 9: Coupled cluster CCSD energy : -7.7178433911179178
Iter. 10: Coupled cluster CCSD energy : -7.7178432989352199
Iter. 11: Coupled cluster CCSD energy : -7.7178432640988728
Iter. 12: Coupled cluster CCSD energy : -7.7178432889963320
Iter. 13: Coupled cluster CCSD energy : -7.7178432963896482
CCSD energy converged to within 0.10D-07 is -7.717843296390
Final 2-norm of the CC vector function: 1.85487926D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7082092111
Total CCSD energy: -7.7178432964
+--------------------------------------------+
! 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 0.1167295739 3.1763732840
2 0.2254673257 6.1352780271
3 0.2438589852 6.6357405398
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.601113722493187
@@ 1 2 -7.492375970664530
@@ 1 3 -7.473984311173762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9487 %
Double Excitation Contribution : 9.0513 %
||T1||/||T2|| : 3.1699
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 | | 0.838081 |
| 1 1 | 2 1 | 2 | | -0.222592 |
| 1 1 | 3 1 | 3 | | -0.361641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2832 %
Double Excitation Contribution : 9.7168 %
||T1||/||T2|| : 3.0482
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 | | 0.871829 |
| 1 1 | 3 1 | 3 | | -0.318771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190035
Printed all double excitations greater than 0.062344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2380 %
Double Excitation Contribution : 8.7620 %
||T1||/||T2|| : 3.2269
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 | | 0.432735 |
| 1 1 | 2 1 | 2 | | 0.227335 |
| 1 1 | 3 1 | 3 | | 0.791950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191037
Printed all double excitations greater than 0.059201
--------------------------
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 0.1025482650 2.7904802399
2 0.2049598904 5.5772423247
3 0.2431134203 6.6154526864
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.615295031355330
@@ 1 2 -7.512883406012778
@@ 1 3 -7.474729876087158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
||T1||/||T2|| : 9.1667
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 | | 0.827873 |
| 1 1 | 2 1 | 2 | | -0.339422 |
| 1 1 | 3 1 | 3 | | -0.322089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
||T1||/||T2|| : 7.1219
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 | | 0.257248 |
| 1 1 | 2 1 | 2 | | 0.792922 |
| 1 1 | 3 1 | 3 | | -0.364651 |
| 1 1 | 6 1 | 6 | | 0.338309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5484 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4516 %
||T1||/||T2|| : 6.3078
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 | | 0.456445 |
| 1 1 | 3 1 | 3 | | 0.823181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031315
*******************************************************************************
--------------------------
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 0.1611708017 4.3856806078
2 0.2511984223 6.8354567813
3 0.3283387804 8.9345527036
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.556672494713995
@@ 2 2 -7.466644874119387
@@ 2 3 -7.389504516021861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 2 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 2 1 | 2 1 | 2 | | 0.721841 |
| 2 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6878 %
Double Excitation Contribution : 10.3122 %
||T1||/||T2|| : 2.9491
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 | | 0.930643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189407
Printed all double excitations greater than 0.064225
*******************************************************************************
--------------------------
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 0.1381602989 3.7595329760
2 0.2416300007 6.5750867849
3 0.3150380755 8.5726221136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.579682997487148
@@ 2 2 -7.476213295719332
@@ 2 3 -7.402805220873722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 2 1 | 2 1 | 2 | | -0.640509 |
| 2 1 | 3 1 | 3 | | -0.247923 |
| 2 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 2 1 | 2 1 | 2 | | 0.608497 |
| 2 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6792 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
||T1||/||T2|| : 6.4876
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 | | -0.309606 |
| 2 1 | 3 1 | 3 | | 0.926234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030468
*******************************************************************************
--------------------------
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 0.1611708017 4.3856806078
2 0.2511984223 6.8354567813
3 0.3283387804 8.9345527036
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.556672494713995
@@ 3 2 -7.466644874119392
@@ 3 3 -7.389504516021862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 3 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 3 1 | 2 1 | 2 | | 0.721841 |
| 3 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6878 %
Double Excitation Contribution : 10.3122 %
||T1||/||T2|| : 2.9491
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 | | 0.930643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189407
Printed all double excitations greater than 0.064225
*******************************************************************************
--------------------------
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 0.1381602989 3.7595329760
2 0.2416300007 6.5750867849
3 0.3150380755 8.5726221136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.579682997487148
@@ 3 2 -7.476213295719337
@@ 3 3 -7.402805220873723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 3 1 | 2 1 | 2 | | -0.640509 |
| 3 1 | 3 1 | 3 | | -0.247923 |
| 3 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 3 1 | 2 1 | 2 | | 0.608497 |
| 3 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6792 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
||T1||/||T2|| : 6.4876
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 | | -0.309606 |
| 3 1 | 3 1 | 3 | | 0.926234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030468
*******************************************************************************
--------------------------
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 0.3232746534 8.7967507979
2 0.5146108898 14.0032746401
3 0.6495337111 17.6747113693
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.394568643031144
@@ 4 2 -7.203232406620727
@@ 4 3 -7.068309585317889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3888 %
Double Excitation Contribution : 10.6112 %
||T1||/||T2|| : 2.9024
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 | | 0.940898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129395 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189091
Printed all double excitations greater than 0.065150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5448 %
Double Excitation Contribution : 97.4552 %
||T1||/||T2|| : 0.1616
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 | | -0.078149 |
| 4 1 | 2 1 | 2 | | -0.065259 |
| 4 1 | 3 1 | 3 | | -0.122477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7950
Printed all single excitations greater than 0.031905
Printed all double excitations greater than 0.197439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5693 %
Double Excitation Contribution : 96.4307 %
||T1||/||T2|| : 0.1924
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 | | 0.107680 |
| 4 1 | 3 1 | 3 | | 0.151002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8293
Printed all single excitations greater than 0.037785
Printed all double excitations greater than 0.196398
*******************************************************************************
--------------------------
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 0.3237945395 8.8108976193
2 0.5044029399 13.7255021934
3 0.6330841380 17.2270957155
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.394048756894017
@@ 4 2 -7.213440356522136
@@ 4 3 -7.084759158420041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
||T1||/||T2|| : 6.2973
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 | | 0.982588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7255 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 | -0.272403 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8546
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5019 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4981 %
||T1||/||T2|| : 0.0710
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 | | -0.019161 |
| 4 1 | 2 1 | 2 | | 0.057322 |
| 4 1 | 3 1 | 3 | | 0.036874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.014169
Printed all double excitations greater than 0.199497
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 : -7.7178432963896482
Iter. 1: Coupled cluster CC3 energy : -7.7178432948651929
CC3 energy converged to within 0.10D-07 is -7.717843294865
Final 2-norm of the CC vector function: 1.07145752D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7178432964
Total CC3 energy: -7.7178432949
+--------------------------------------------+
! 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= 0.243859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1167295782 3.1763734022
2 0.2254673282 6.1352780952
3 0.2438589863 6.6357405706
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.601113716624646
@@ 1 2 -7.492375966635831
@@ 1 3 -7.473984308517570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9487 %
Double Excitation Contribution : 9.0513 %
||T1||/||T2|| : 3.1699
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 | | 0.838081 |
| 1 1 | 2 1 | 2 | | -0.222592 |
| 1 1 | 3 1 | 3 | | -0.361641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2832 %
Double Excitation Contribution : 9.7168 %
||T1||/||T2|| : 3.0482
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 | | 0.871829 |
| 1 1 | 3 1 | 3 | | -0.318771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190035
Printed all double excitations greater than 0.062344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2380 %
Double Excitation Contribution : 8.7620 %
||T1||/||T2|| : 3.2269
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 | | 0.432735 |
| 1 1 | 2 1 | 2 | | 0.227335 |
| 1 1 | 3 1 | 3 | | 0.791950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191037
Printed all double excitations greater than 0.059201
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= 0.243859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116730 3.176373
2 0.225467 6.135278
3 0.243859 6.635741
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 -7.473984308517571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9487 %
Double Excitation Contribution : 9.0513 %
||T1||/||T2|| : 3.1699
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 | | 0.838081 |
| 1 1 | 2 1 | 2 | | -0.222592 |
| 1 1 | 3 1 | 3 | | -0.361641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2832 %
Double Excitation Contribution : 9.7168 %
||T1||/||T2|| : 3.0482
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 | | 0.871829 |
| 1 1 | 3 1 | 3 | | -0.318771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190035
Printed all double excitations greater than 0.062344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2380 %
Double Excitation Contribution : 8.7620 %
||T1||/||T2|| : 3.2269
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 | | 0.432735 |
| 1 1 | 2 1 | 2 | | 0.227335 |
| 1 1 | 3 1 | 3 | | 0.791950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059207 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090913 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.074441 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.106041 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.092876 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.115549 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191037
Printed all double excitations greater than 0.059201
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= 0.225467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116730 3.176373
2 0.225467 6.135278
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 -7.492375966635829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9487 %
Double Excitation Contribution : 9.0513 %
||T1||/||T2|| : 3.1699
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 | | 0.838081 |
| 1 1 | 2 1 | 2 | | -0.222592 |
| 1 1 | 3 1 | 3 | | -0.361641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2832 %
Double Excitation Contribution : 9.7168 %
||T1||/||T2|| : 3.0482
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 | | 0.871829 |
| 1 1 | 3 1 | 3 | | -0.318771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093245 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.124045 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096660 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.166542 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190035
Printed all double excitations greater than 0.062344
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116730 3.176373
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 -7.601113716624648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9487 %
Double Excitation Contribution : 9.0513 %
||T1||/||T2|| : 3.1699
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 | | 0.838081 |
| 1 1 | 2 1 | 2 | | -0.222592 |
| 1 1 | 3 1 | 3 | | -0.361641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098886 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.134524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.110946 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.121417 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.104505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
--------------------------
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= 0.243113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1025482626 2.7904801744
2 0.2049598936 5.5772424132
3 0.2431134242 6.6154527919
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.615295032238593
@@ 1 2 -7.512883401233751
@@ 1 3 -7.474729870687907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
||T1||/||T2|| : 9.1667
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 | | 0.827873 |
| 1 1 | 2 1 | 2 | | -0.339422 |
| 1 1 | 3 1 | 3 | | -0.322089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
||T1||/||T2|| : 7.1219
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 | | 0.257248 |
| 1 1 | 2 1 | 2 | | 0.792922 |
| 1 1 | 3 1 | 3 | | -0.364651 |
| 1 1 | 6 1 | 6 | | 0.338309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5484 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4516 %
||T1||/||T2|| : 6.3078
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 | | 0.456445 |
| 1 1 | 3 1 | 3 | | 0.823181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031315
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= 0.243113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102548 2.790480
2 0.204960 5.577242
3 0.243113 6.615453
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 -7.474729870687909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
||T1||/||T2|| : 9.1667
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 | | 0.827873 |
| 1 1 | 2 1 | 2 | | -0.339422 |
| 1 1 | 3 1 | 3 | | -0.322089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
||T1||/||T2|| : 7.1219
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 | | 0.257248 |
| 1 1 | 2 1 | 2 | | 0.792922 |
| 1 1 | 3 1 | 3 | | -0.364651 |
| 1 1 | 6 1 | 6 | | 0.338309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5484 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4516 %
||T1||/||T2|| : 6.3078
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 | | 0.456445 |
| 1 1 | 3 1 | 3 | | 0.823181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046267 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051619 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034430 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046562 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034949 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054563 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.047448 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.060410 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031315
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= 0.204960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102548 2.790480
2 0.204960 5.577242
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 -7.512883401233748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
||T1||/||T2|| : 9.1667
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 | | 0.827873 |
| 1 1 | 2 1 | 2 | | -0.339422 |
| 1 1 | 3 1 | 3 | | -0.322089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9334 %
||T1||/||T2|| : 7.1219
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 | | 0.257248 |
| 1 1 | 2 1 | 2 | | 0.792922 |
| 1 1 | 3 1 | 3 | | -0.364651 |
| 1 1 | 6 1 | 6 | | 0.338309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.067724 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040423 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029001 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037591 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042905 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046168 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027810
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102548 2.790480
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 -7.615295032238593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8239 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1761 %
||T1||/||T2|| : 9.1667
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 | | 0.827873 |
| 1 1 | 2 1 | 2 | | -0.339422 |
| 1 1 | 3 1 | 3 | | -0.322089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034161 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037361 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048151 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024040 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.045954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021689
*******************************************************************************
--------------------------
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= 0.328339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611708019 4.3856806152
2 0.2511984224 6.8354567847
3 0.3283387804 8.9345527043
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.556672492919403
@@ 2 2 -7.466644872470861
@@ 2 3 -7.389504514473685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 2 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 2 1 | 2 1 | 2 | | 0.721841 |
| 2 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6878 %
Double Excitation Contribution : 10.3122 %
||T1||/||T2|| : 2.9491
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 | | 0.930643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189407
Printed all double excitations greater than 0.064225
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= 0.328339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161171 4.385681
2 0.251198 6.835457
3 0.328339 8.934553
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 -7.389504514473684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 2 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 2 1 | 2 1 | 2 | | 0.721841 |
| 2 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6878 %
Double Excitation Contribution : 10.3122 %
||T1||/||T2|| : 2.9491
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 | | 0.930643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189407
Printed all double excitations greater than 0.064225
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= 0.251198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161171 4.385681
2 0.251198 6.835457
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 -7.466644872470861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 2 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 2 1 | 2 1 | 2 | | 0.721841 |
| 2 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161171 4.385681
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 -7.556672492919402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 2 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
*******************************************************************************
--------------------------
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= 0.315038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1381603007 3.7595330244
2 0.2416300043 6.5750868847
3 0.3150380792 8.5726222146
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.579682994184519
@@ 2 2 -7.476213290527322
@@ 2 3 -7.402805215640388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 2 1 | 2 1 | 2 | | -0.640509 |
| 2 1 | 3 1 | 3 | | -0.247923 |
| 2 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 2 1 | 2 1 | 2 | | 0.608497 |
| 2 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6792 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
||T1||/||T2|| : 6.4876
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 | | -0.309606 |
| 2 1 | 3 1 | 3 | | 0.926234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030468
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= 0.315038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138160 3.759533
2 0.241630 6.575087
3 0.315038 8.572622
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 -7.402805215640388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 2 1 | 2 1 | 2 | | -0.640509 |
| 2 1 | 3 1 | 3 | | -0.247923 |
| 2 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 2 1 | 2 1 | 2 | | 0.608497 |
| 2 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6792 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
||T1||/||T2|| : 6.4876
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 | | -0.309606 |
| 2 1 | 3 1 | 3 | | 0.926234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030468
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= 0.241630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138160 3.759533
2 0.241630 6.575087
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 -7.476213290527322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 2 1 | 2 1 | 2 | | -0.640509 |
| 2 1 | 3 1 | 3 | | -0.247923 |
| 2 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 2 1 | 2 1 | 2 | | 0.608497 |
| 2 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138160 3.759533
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 -7.579682994184519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 2 1 | 2 1 | 2 | | -0.640509 |
| 2 1 | 3 1 | 3 | | -0.247923 |
| 2 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
*******************************************************************************
--------------------------
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= 0.328339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611708019 4.3856806152
2 0.2511984224 6.8354567847
3 0.3283387804 8.9345527043
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.556672492919403
@@ 3 2 -7.466644872470865
@@ 3 3 -7.389504514473686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 3 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 3 1 | 2 1 | 2 | | 0.721841 |
| 3 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6878 %
Double Excitation Contribution : 10.3122 %
||T1||/||T2|| : 2.9491
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 | | 0.930643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189407
Printed all double excitations greater than 0.064225
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= 0.328339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161171 4.385681
2 0.251198 6.835457
3 0.328339 8.934553
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 -7.389504514473686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 3 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 3 1 | 2 1 | 2 | | 0.721841 |
| 3 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6878 %
Double Excitation Contribution : 10.3122 %
||T1||/||T2|| : 2.9491
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 | | 0.930643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.112277 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135574 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107232 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.164538 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.189407
Printed all double excitations greater than 0.064225
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= 0.251198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161171 4.385681
2 0.251198 6.835457
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 -7.466644872470864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 3 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4218 %
Double Excitation Contribution : 9.5782 %
||T1||/||T2|| : 3.0725
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 | | 0.576172 |
| 3 1 | 2 1 | 2 | | 0.721841 |
| 3 1 | 4 1 | 4 | | 0.216037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.071430 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085980 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064471 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.100871 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075558 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.093693 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.094956 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.090154 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.105123 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161171 4.385681
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 -7.556672492919404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6612 %
Double Excitation Contribution : 10.3388 %
||T1||/||T2|| : 2.9449
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 | | 0.749326 |
| 3 1 | 2 1 | 2 | | -0.549863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.101048 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107835 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.093610 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.118136 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098872 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.080559 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079388 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075074 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.078991 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.189379
Printed all double excitations greater than 0.064308
*******************************************************************************
--------------------------
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= 0.315038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1381603007 3.7595330244
2 0.2416300043 6.5750868847
3 0.3150380792 8.5726222146
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.579682994184519
@@ 3 2 -7.476213290527325
@@ 3 3 -7.402805215640390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 3 1 | 2 1 | 2 | | -0.640509 |
| 3 1 | 3 1 | 3 | | -0.247923 |
| 3 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 3 1 | 2 1 | 2 | | 0.608497 |
| 3 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6792 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
||T1||/||T2|| : 6.4876
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 | | -0.309606 |
| 3 1 | 3 1 | 3 | | 0.926234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030468
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= 0.315038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138160 3.759533
2 0.241630 6.575087
3 0.315038 8.572622
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 -7.402805215640390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 3 1 | 2 1 | 2 | | -0.640509 |
| 3 1 | 3 1 | 3 | | -0.247923 |
| 3 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 3 1 | 2 1 | 2 | | 0.608497 |
| 3 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6792 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3208 %
||T1||/||T2|| : 6.4876
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 | | -0.309606 |
| 3 1 | 3 1 | 3 | | 0.926234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030679 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.059713 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.060175 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049979 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.064401 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030468
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= 0.241630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138160 3.759533
2 0.241630 6.575087
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 -7.476213290527325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 3 1 | 2 1 | 2 | | -0.640509 |
| 3 1 | 3 1 | 3 | | -0.247923 |
| 3 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3910 %
||T1||/||T2|| : 6.3893
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 | | 0.712255 |
| 3 1 | 2 1 | 2 | | 0.608497 |
| 3 1 | 4 1 | 4 | | 0.251677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047596 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.053034 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.044780 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.063236 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.050733 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033928 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038646 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.040380 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030926
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138160 3.759533
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 -7.579682994184519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3580 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6420 %
||T1||/||T2|| : 7.7396
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 | | 0.672003 |
| 3 1 | 2 1 | 2 | | -0.640509 |
| 3 1 | 3 1 | 3 | | -0.247923 |
| 3 1 | 4 1 | 4 | | -0.224911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036750 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041951 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034551 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.047442 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.038776 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.034313 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028292 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.037161 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025628
*******************************************************************************
--------------------------
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= 0.649534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3232746533 8.7967507975
2 0.5146108883 14.0032746000
3 0.6495337095 17.6747113267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.394568641522488
@@ 4 2 -7.203232406572820
@@ 4 3 -7.068309585359615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3888 %
Double Excitation Contribution : 10.6112 %
||T1||/||T2|| : 2.9024
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 | | 0.940898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189091
Printed all double excitations greater than 0.065150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5448 %
Double Excitation Contribution : 97.4552 %
||T1||/||T2|| : 0.1616
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 | | -0.078149 |
| 4 1 | 2 1 | 2 | | -0.065259 |
| 4 1 | 3 1 | 3 | | -0.122477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7950
Printed all single excitations greater than 0.031905
Printed all double excitations greater than 0.197439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5693 %
Double Excitation Contribution : 96.4307 %
||T1||/||T2|| : 0.1924
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 | | 0.107680 |
| 4 1 | 3 1 | 3 | | 0.151002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8293
Printed all single excitations greater than 0.037785
Printed all double excitations greater than 0.196398
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= 0.649534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323275 8.796751
2 0.514611 14.003275
3 0.649534 17.674711
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 -7.068309585359615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3888 %
Double Excitation Contribution : 10.6112 %
||T1||/||T2|| : 2.9024
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 | | 0.940898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189091
Printed all double excitations greater than 0.065150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5448 %
Double Excitation Contribution : 97.4552 %
||T1||/||T2|| : 0.1616
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 | | -0.078149 |
| 4 1 | 2 1 | 2 | | -0.065259 |
| 4 1 | 3 1 | 3 | | -0.122477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7950
Printed all single excitations greater than 0.031905
Printed all double excitations greater than 0.197439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5693 %
Double Excitation Contribution : 96.4307 %
||T1||/||T2|| : 0.1924
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 | | 0.107680 |
| 4 1 | 3 1 | 3 | | 0.151002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460710 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.249604 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.249577 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.440262 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.247624 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.247626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8293
Printed all single excitations greater than 0.037785
Printed all double excitations greater than 0.196398
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= 0.514611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323275 8.796751
2 0.514611 14.003275
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 -7.203232406572820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3888 %
Double Excitation Contribution : 10.6112 %
||T1||/||T2|| : 2.9024
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 | | 0.940898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189091
Printed all double excitations greater than 0.065150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5448 %
Double Excitation Contribution : 97.4552 %
||T1||/||T2|| : 0.1616
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 | | -0.078149 |
| 4 1 | 2 1 | 2 | | -0.065259 |
| 4 1 | 3 1 | 3 | | -0.122477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.272521 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357227 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.357228 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.419967 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.224522 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.224522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.7950
Printed all single excitations greater than 0.031905
Printed all double excitations greater than 0.197439
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323275 8.796751
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 -7.394568641522488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3888 %
Double Excitation Contribution : 10.6112 %
||T1||/||T2|| : 2.9024
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 | | 0.940898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.116615 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.129396 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110130 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.145392 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.189091
Printed all double excitations greater than 0.065150
*******************************************************************************
--------------------------
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= 0.633084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237945431 8.8108977185
2 0.5044029383 13.7255021519
3 0.6330841365 17.2270956745
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.394048751722765
@@ 4 2 -7.213440356522119
@@ 4 3 -7.084759158403736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
||T1||/||T2|| : 6.2973
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 | | 0.982588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7255 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 | -0.272403 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8546
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5019 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4981 %
||T1||/||T2|| : 0.0710
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 | | -0.019161 |
| 4 1 | 2 1 | 2 | | 0.057322 |
| 4 1 | 3 1 | 3 | | 0.036874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.014169
Printed all double excitations greater than 0.199497
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= 0.633084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323795 8.810898
2 0.504403 13.725502
3 0.633084 17.227096
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 -7.084759158403736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
||T1||/||T2|| : 6.2973
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 | | 0.982588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7255 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 | -0.272403 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8546
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5019 %
Double Excitation Contribution (+/-): 0.0000 % / 99.4981 %
||T1||/||T2|| : 0.0710
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 | | -0.019161 |
| 4 1 | 2 1 | 2 | | 0.057322 |
| 4 1 | 3 1 | 3 | | 0.036874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503003 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.241171 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370123 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503003 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.241171 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.014169
Printed all double excitations greater than 0.199497
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= 0.504403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323795 8.810898
2 0.504403 13.725502
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 -7.213440356522119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
||T1||/||T2|| : 6.2973
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 | | 0.982588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7255 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 | -0.272403 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362085 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362085 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.439291 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.238722 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.208574 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.238722 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.208574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8546
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= 0.323795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323795 8.810898
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 -7.394048751722765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5403 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4597 %
||T1||/||T2|| : 6.2973
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 | | 0.982588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.060541 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.067033 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.056401 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.075511 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031367
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6786897599
Total MP2 energy: -7.7081461097
Total CC2 energy: -7.7082092111
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1249237 | 3.39935 | 27417.583 | 96.79 |
| ^1A1 | 2 | 0.2341909 | 6.37266 | 51398.955 | 95.81 |
| ^1A1 | 3 | 0.2493467 | 6.78507 | 54725.270 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1035767 | 2.81847 | 22732.455 | 99.55 |
| ^3A1 | 2 | 0.2090079 | 5.68739 | 45871.937 | 99.24 |
| ^3A1 | 3 | 0.2492627 | 6.78278 | 54706.841 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1703886 | 4.63651 | 37395.966 | 95.63 |
| ^1B1 | 2 | 0.2576485 | 7.01097 | 56547.317 | 95.51 |
| ^1B1 | 3 | 0.3389065 | 9.22212 | 74381.383 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1416306 | 3.85396 | 31084.317 | 99.52 |
| ^3B1 | 2 | 0.2468545 | 6.71725 | 54178.302 | 98.90 |
| ^3B1 | 3 | 0.3226226 | 8.77901 | 70807.472 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1703886 | 4.63651 | 37395.966 | 95.63 |
| ^1B2 | 2 | 0.2576485 | 7.01097 | 56547.317 | 95.51 |
| ^1B2 | 3 | 0.3389065 | 9.22212 | 74381.383 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1416306 | 3.85396 | 31084.317 | 99.52 |
| ^3B2 | 2 | 0.2468545 | 6.71725 | 54178.302 | 98.90 |
| ^3B2 | 3 | 0.3226226 | 8.77901 | 70807.472 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3325720 | 9.04974 | 72991.113 | 95.35 |
| ^1A2 | 2 | 0.6858492 | 18.66291 | 150526.499 | 0.07 |
| ^1A2 | 3 | 0.7568413 | 20.59470 | 166107.458 | 79.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3330677 | 9.06323 | 73099.913 | 99.20 |
| ^3A2 | 2 | 0.6856203 | 18.65668 | 150476.263 | 0.00 |
| ^3A2 | 3 | 0.7569456 | 20.59754 | 166130.360 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5832855084
2 ^1A1 -7.4740183365
3 ^1A1 -7.4588625321
1 ^3A1 -7.6046325228
2 ^3A1 -7.4992012845
3 ^3A1 -7.4589464999
1 ^1B1 -7.5378206535
2 ^1B1 -7.4505606755
3 ^1B1 -7.3693026893
1 ^3B1 -7.5665786407
2 ^3B1 -7.4613547019
3 ^3B1 -7.3855866277
1 ^1B2 -7.5378206535
2 ^1B2 -7.4505606755
3 ^1B2 -7.3693026893
1 ^3B2 -7.5665786407
2 ^3B2 -7.4613547019
3 ^3B2 -7.3855866277
1 ^1A2 -7.3756372259
2 ^1A2 -7.0223600096
3 ^1A2 -6.9513679372
1 ^3A2 -7.3751414980
2 ^3A2 -7.0225889048
3 ^3A2 -6.9512635892
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7082092111
Total CCSD energy: -7.7178432964
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1167296 | 3.17637 | 25619.180 | 90.95 |
| ^1A1 | 2 | 0.2254673 | 6.13528 | 49484.358 | 90.28 |
| ^1A1 | 3 | 0.2438590 | 6.63574 | 53520.860 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1025483 | 2.79048 | 22506.742 | 98.82 |
| ^3A1 | 2 | 0.2049599 | 5.57724 | 44983.496 | 98.07 |
| ^3A1 | 3 | 0.2431134 | 6.61545 | 53357.228 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
| ^1B1 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
| ^1B1 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1381603 | 3.75953 | 30322.680 | 98.36 |
| ^3B1 | 2 | 0.2416300 | 6.57509 | 53031.655 | 97.61 |
| ^3B1 | 3 | 0.3150381 | 8.57262 | 69142.865 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
| ^1B2 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
| ^1B2 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1381603 | 3.75953 | 30322.680 | 98.36 |
| ^3B2 | 2 | 0.2416300 | 6.57509 | 53031.655 | 97.61 |
| ^3B2 | 3 | 0.3150381 | 8.57262 | 69142.865 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3232747 | 8.79675 | 70950.585 | 89.39 |
| ^1A2 | 2 | 0.5146109 | 14.00327 | 112944.034 | 2.54 |
| ^1A2 | 3 | 0.6495337 | 17.67471 | 142556.170 | 3.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3237945 | 8.81090 | 71064.687 | 97.54 |
| ^3A2 | 2 | 0.5044029 | 13.72550 | 110703.648 | 0.00 |
| ^3A2 | 3 | 0.6330841 | 17.22710 | 138945.907 | 0.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6011137225
2 ^1A1 -7.4923759707
3 ^1A1 -7.4739843112
1 ^3A1 -7.6152950314
2 ^3A1 -7.5128834060
3 ^3A1 -7.4747298761
1 ^1B1 -7.5566724947
2 ^1B1 -7.4666448741
3 ^1B1 -7.3895045160
1 ^3B1 -7.5796829975
2 ^3B1 -7.4762132957
3 ^3B1 -7.4028052209
1 ^1B2 -7.5566724947
2 ^1B2 -7.4666448741
3 ^1B2 -7.3895045160
1 ^3B2 -7.5796829975
2 ^3B2 -7.4762132957
3 ^3B2 -7.4028052209
1 ^1A2 -7.3945686430
2 ^1A2 -7.2032324066
3 ^1A2 -7.0683095853
1 ^3A2 -7.3940487569
2 ^3A2 -7.2134403565
3 ^3A2 -7.0847591584
Total SCF energy: -7.6786897599
Total RSTAR energy: -7.7178432964
Total CC3 energy: -7.7178432949
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1167296 | 3.17637 | 25619.181 | 90.95 |
| ^1A1 | 2 | 0.2254673 | 6.13528 | 49484.358 | 90.28 |
| ^1A1 | 3 | 0.2438590 | 6.63574 | 53520.861 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1025483 | 2.79048 | 22506.742 | 98.82 |
| ^3A1 | 2 | 0.2049599 | 5.57724 | 44983.497 | 98.07 |
| ^3A1 | 3 | 0.2431134 | 6.61545 | 53357.229 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
| ^1B1 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
| ^1B1 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1381603 | 3.75953 | 30322.681 | 98.36 |
| ^3B1 | 2 | 0.2416300 | 6.57509 | 53031.656 | 97.61 |
| ^3B1 | 3 | 0.3150381 | 8.57262 | 69142.866 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611708 | 4.38568 | 35372.902 | 89.66 |
| ^1B2 | 2 | 0.2511984 | 6.83546 | 55131.681 | 90.42 |
| ^1B2 | 3 | 0.3283388 | 8.93455 | 72062.032 | 89.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1381603 | 3.75953 | 30322.681 | 98.36 |
| ^3B2 | 2 | 0.2416300 | 6.57509 | 53031.656 | 97.61 |
| ^3B2 | 3 | 0.3150381 | 8.57262 | 69142.866 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3232747 | 8.79675 | 70950.585 | 89.39 |
| ^1A2 | 2 | 0.5146109 | 14.00327 | 112944.034 | 2.54 |
| ^1A2 | 3 | 0.6495337 | 17.67471 | 142556.170 | 3.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3237945 | 8.81090 | 71064.687 | 97.54 |
| ^3A2 | 2 | 0.5044029 | 13.72550 | 110703.648 | 0.00 |
| ^3A2 | 3 | 0.6330841 | 17.22710 | 138945.906 | 0.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6011137166
2 ^1A1 -7.4923759666
3 ^1A1 -7.4739843085
1 ^3A1 -7.6152950322
2 ^3A1 -7.5128834012
3 ^3A1 -7.4747298707
1 ^1B1 -7.5566724929
2 ^1B1 -7.4666448725
3 ^1B1 -7.3895045145
1 ^3B1 -7.5796829942
2 ^3B1 -7.4762132905
3 ^3B1 -7.4028052156
1 ^1B2 -7.5566724929
2 ^1B2 -7.4666448725
3 ^1B2 -7.3895045145
1 ^3B2 -7.5796829942
2 ^3B2 -7.4762132905
3 ^3B2 -7.4028052156
1 ^1A2 -7.3945686415
2 ^1A2 -7.2032324066
3 ^1A2 -7.0683095854
1 ^3A2 -7.3940487517
2 ^3A2 -7.2134403565
3 ^3A2 -7.0847591584
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 278.663 44.797
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 39 seconds
Total wall time used in DALTON: 44.92 seconds
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare072.cluster
Reference in New Issue Copy Permalink