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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:29:07 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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
2 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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.17402422 Isotope 1
5 : 0.00000000 0.00000000 -2.02597578 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0259757793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.986944 0.000000 1.000000 0.000000
IC 19.986944 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25285.46 MHz ( 0.843432 cm-1)
@ Nuclear repulsion energy : 14.062500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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 0.43633909 1.10906327 3.69943686
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.69 seconds
Total CPU time used in HERMIT: 0.73 seconds
Total wall time used in HERMIT: 0.18 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: 6 2 2 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
-26.383310 -7.696494 -1.645536 -0.792599 -0.432654
-0.234507
Huckel EWMO eigenvalues for symmetry : 2
-0.744883 -0.295017
Huckel EWMO eigenvalues for symmetry : 3
-0.744883 -0.295017
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:29:08 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -123.962467190 1.52D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.988708
@ MULPOP B 0.68; F -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.046939275 7.50D-01 -8.45D-02 5 1 1 0
Virial theorem: -V/T = 2.013477
@ MULPOP B 0.39; F -0.39;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.067351687 1.38D-01 -2.04D-02 5 1 1 0
Virial theorem: -V/T = 2.002278
@ MULPOP B 0.46; F -0.46;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.069476236 4.78D-02 -2.12D-03 5 1 1 0
Virial theorem: -V/T = 2.003513
@ MULPOP B 0.45; F -0.45;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.069977669 2.05D-02 -5.01D-04 5 1 1 0
Virial theorem: -V/T = 2.003496
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 6 -124.070093320 3.44D-03 -1.16D-04 5 1 1 0
Virial theorem: -V/T = 2.003488
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 7 -124.070095787 5.19D-04 -2.47D-06 5 1 1 0
Virial theorem: -V/T = 2.003497
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 8 -124.070095831 5.95D-05 -4.32D-08 5 1 1 0
Virial theorem: -V/T = 2.003495
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 9 -124.070095831 5.95D-06 -4.20D-10 5 1 1 0
Virial theorem: -V/T = 2.003495
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 10 -124.070095831 1.50D-06 -5.34D-12 5 1 1 0
Virial theorem: -V/T = 2.003495
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 11 -124.070095831 4.35D-07 -3.98D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.070095830954 4.35D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.26607974 -7.80106074 -1.51646744 -0.68549192 -0.45753210
0.14580691 0.18654051 0.35261019 0.52379111 0.63456635
0.78423638 0.99949860 1.15819195 1.55316244 1.83342417
1.90913336 1.98190415 2.36983770 2.39439576 2.67931515
3.12955698 3.65613399 3.97711022 4.85694645 5.51276759
2 B1 -0.60501478 0.03518732 0.28368972 0.59509207 1.03066947
1.13709763 1.79451951 1.87235298 2.06725679 2.40444001
2.87793679 4.07724131 7.43447979 7.50902260 9.08326879
9.14702777
3 B2 -0.60501478 0.03518732 0.28368972 0.59509207 1.03066947
1.13709763 1.79451951 1.87235298 2.06725679 2.40444001
2.87793679 4.07724131 7.43447979 7.50902260 9.08326879
9.14702777
4 A2 0.52379111 1.83342417 1.98190415 2.39439576 7.43822627
8.91724938
E(LUMO) : 0.03518732 au (symmetry 3)
- E(HOMO) : -0.45753210 au (symmetry 1)
------------------------------------------
gap : 0.49271942 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.070095830954
@ Nuclear repulsion: 14.062500000000
@ Electronic energy: -138.132595830954
@ Final gradient norm: 0.000000434771
Date and time (Linux) : Wed Oct 9 16:29:08 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 0.9983 -0.0059 0.0084 -0.0058 0.0035 0.0002
2 B :s 0.0005 -0.0084 0.0782 -0.5524 -0.8291 0.2825 0.3712
3 B :s -0.0000 0.0025 -0.0044 -0.0181 -0.0133 0.0022 1.0968
4 B :s 0.0001 -0.0016 -0.0106 0.1591 -0.0348 0.1804 -4.7697
5 B :pz -0.0003 0.0098 0.0822 -0.2054 0.4429 0.6899 -0.1398
6 B :pz 0.0013 -0.0082 -0.0247 0.0440 -0.0197 -0.5605 -0.1532
7 B :pz 0.0004 -0.0031 -0.0203 0.0864 -0.0790 0.8905 0.1803
8 B :dxx -0.0000 0.0006 -0.0030 0.0024 -0.0063 0.0049 0.1523
9 B :dyy -0.0000 0.0006 -0.0030 0.0024 -0.0063 0.0049 0.1523
10 B :dzz -0.0000 0.0007 0.0076 -0.0194 0.0128 -0.0069 0.1432
11 B :dxx -0.0001 0.0016 -0.0052 -0.0067 -0.0047 0.0170 0.8151
12 B :dyy -0.0001 0.0016 -0.0052 -0.0067 -0.0047 0.0170 0.8151
13 B :dzz 0.0003 0.0008 0.0039 -0.0161 0.0135 -0.0121 0.8620
14 B :fxxz -0.0001 0.0001 -0.0003 0.0009 -0.0014 0.0423 0.0091
15 B :fyyz -0.0001 0.0001 -0.0003 0.0009 -0.0014 0.0423 0.0091
16 B :fzzz -0.0000 -0.0001 0.0039 -0.0064 0.0016 0.0400 0.0094
17 F :s 0.9949 0.0001 -0.0071 0.0032 -0.0004 -0.0048 0.0019
18 F :s -0.0179 0.0006 0.9427 0.1695 0.0388 -0.2347 0.0665
19 F :s 0.0063 -0.0004 0.0021 -0.0033 -0.0005 0.0790 -0.0275
20 F :s -0.0002 0.0027 0.0066 0.0694 0.0196 -0.7242 0.1769
21 F :pz -0.0014 -0.0004 -0.0281 0.7390 -0.4277 0.2768 0.0694
22 F :pz 0.0002 -0.0006 -0.0164 0.0028 0.0043 -0.0125 -0.0470
23 F :pz 0.0011 -0.0011 0.0033 0.0073 -0.0381 0.1126 0.0815
27 F :dxx 0.0027 -0.0003 0.0012 -0.0006 -0.0018 0.0629 -0.0265
28 F :dyy 0.0027 -0.0003 0.0012 -0.0006 -0.0018 0.0629 -0.0265
29 F :dzz 0.0026 -0.0001 0.0051 -0.0141 0.0040 0.0599 -0.0087
Orbital 8 9 10 11 12 13 14
1 B :s 0.0263 -0.0000 0.2019 0.4469 0.1550 0.0743 -0.0664
2 B :s 0.3614 -0.0000 1.1079 2.6284 0.5602 0.3282 -0.2402
3 B :s 0.2077 0.0000 -0.1983 -1.4445 0.1327 -0.0309 -0.5211
4 B :s -1.0661 0.0000 0.3060 3.2074 -1.1767 0.4239 0.7669
5 B :pz 0.5865 -0.0000 0.3745 -0.2991 -0.3798 3.1200 3.9514
6 B :pz 1.2952 0.0000 0.5514 -0.3244 0.5920 -4.2837 -7.6150
7 B :pz -1.4775 0.0000 0.1096 -0.0125 -0.4368 -0.0091 -1.2417
8 B :dxx 0.0275 0.0230 -0.0188 -0.1991 -0.0023 -0.0293 -0.0606
9 B :dyy 0.0275 -0.0230 -0.0188 -0.1991 -0.0023 -0.0293 -0.0606
10 B :dzz 0.0266 -0.0000 -0.0549 -0.1864 0.0679 0.0846 -0.0989
11 B :dxx 0.2125 -0.5116 -0.5066 -1.2343 0.2961 -0.0475 -0.2002
12 B :dyy 0.2125 0.5116 -0.5066 -1.2343 0.2961 -0.0475 -0.2002
13 B :dzz -0.0492 0.0000 0.7295 -1.7156 -0.2144 0.1306 -1.4329
14 B :fxxz -0.0704 -0.0039 -0.0238 0.0081 -0.0368 0.2787 0.3240
15 B :fyyz -0.0704 0.0039 -0.0238 0.0081 -0.0368 0.2787 0.3240
16 B :fzzz -0.1005 -0.0000 0.0286 -0.0233 0.0250 0.3829 0.4046
17 F :s -0.0109 0.0000 0.0573 -0.0330 0.0248 0.0636 -0.1405
18 F :s -0.0950 0.0000 -0.0679 0.0018 -0.0681 0.5038 -0.7009
19 F :s -0.1062 0.0000 -0.0477 0.0053 -0.3403 0.6456 -0.8281
20 F :s 0.8248 -0.0000 -1.1413 0.8905 1.7819 -3.6404 6.6161
21 F :pz 0.4094 -0.0000 0.0875 -0.0207 -0.2764 0.0064 -0.0816
22 F :pz -0.0324 0.0000 -0.2330 0.1428 -1.1165 -0.4037 0.7328
23 F :pz 0.0234 0.0000 1.0391 -0.7537 1.3146 0.7862 -2.4112
24 F :dxx -0.0093 -0.0009 -0.0146 0.0055 -0.0360 0.0491 -0.0572
25 F :dyy -0.0093 0.0009 -0.0146 0.0055 -0.0360 0.0491 -0.0572
26 F :dzz -0.0087 0.0000 -0.0025 0.0011 -0.0301 0.0612 -0.0638
27 F :dxx -0.0933 -0.0070 -0.0040 -0.0191 -0.2457 0.4819 -0.6216
28 F :dyy -0.0933 0.0070 -0.0040 -0.0191 -0.2457 0.4819 -0.6216
29 F :dzz -0.0536 0.0000 -0.0464 0.0178 -0.2406 0.5093 -0.7153
30 F :fxxz 0.0050 0.0003 0.0150 -0.0079 0.0749 0.0214 -0.0462
31 F :fyyz 0.0050 -0.0003 0.0150 -0.0079 0.0749 0.0214 -0.0462
32 F :fzzz 0.0018 -0.0000 0.0162 -0.0090 0.0759 0.0255 -0.0445
Orbital 15
8 B :dxx 0.0299
9 B :dyy -0.0299
11 B :dxx -0.0344
12 B :dyy 0.0344
14 B :fxxz 0.4626
15 B :fyyz -0.4626
27 F :dxx 0.1481
28 F :dyy -0.1481
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1150 -0.8106 0.2403 0.1194 0.2154 -4.6189 0.0495
2 B :px 0.0160 0.2271 1.7775 -0.1888 -0.4373 6.9443 -0.3090
3 B :px -0.0005 -0.3998 -1.4382 0.1019 -0.3590 0.5988 0.0495
4 B :dxz -0.0114 -0.0025 0.0092 -0.0433 -0.0180 -0.0092 0.5254
5 B :dxz -0.0296 0.0186 -0.0003 1.1026 -0.5233 0.0465 -0.3310
6 B :fxxx 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784
7 B :fxyy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784
8 B :fxzz -0.0087 -0.0142 -0.1183 0.0139 -0.0102 -0.4916 0.4789
9 F :px -0.9350 0.2322 0.0022 -0.2486 -0.2452 -0.0559 -0.2500
10 F :px 0.0070 -0.0505 -0.0474 -0.1184 -1.3865 -0.0503 0.1835
11 F :px -0.0432 0.0892 0.0583 -0.1119 1.7578 -0.0091 0.0718
13 F :dxz 0.0135 0.0063 -0.0088 0.0043 0.0403 -0.0154 -0.3749
14 F :fxxx -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159
15 F :fxyy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159
16 F :fxzz -0.0021 0.0035 0.0044 0.0082 0.0952 0.0029 -0.0085
Orbital 8 9 10 11
1 B :px 0.0000 -0.0519 0.3406 0.4485
2 B :px -0.0000 -0.1242 -5.5180 -0.4356
3 B :px -0.0000 0.1273 0.6268 -0.2098
4 B :dxz 0.0000 -1.0868 0.0323 -0.1032
5 B :dxz -0.0000 0.7165 -0.0887 -0.3908
6 B :fxxx -0.2041 -0.0442 0.8666 0.0900
7 B :fxyy 0.6124 -0.0442 0.8666 0.0900
8 B :fxzz -0.0000 0.3325 0.7707 -0.4793
9 F :px 0.0000 0.0269 -0.0228 0.0660
10 F :px -0.0000 -0.0465 0.0321 -0.2409
11 F :px 0.0000 -0.3320 0.1161 0.5376
12 F :dxz -0.0000 -0.0102 -0.0008 -0.0022
13 F :dxz 0.0000 -0.0811 -0.0593 -1.0446
14 F :fxxx -0.0005 0.0083 -0.0026 0.0172
15 F :fxyy 0.0016 0.0083 -0.0026 0.0172
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1150 -0.8106 0.2403 0.1194 0.2154 -4.6189 0.0495
2 B :py 0.0160 0.2271 1.7775 -0.1888 -0.4373 6.9443 -0.3090
3 B :py -0.0005 -0.3998 -1.4382 0.1019 -0.3590 0.5988 0.0495
4 B :dyz -0.0114 -0.0025 0.0092 -0.0433 -0.0180 -0.0092 0.5254
5 B :dyz -0.0296 0.0186 -0.0003 1.1026 -0.5233 0.0465 -0.3310
6 B :fxxy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784
7 B :fyyy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784
8 B :fyzz -0.0087 -0.0142 -0.1183 0.0139 -0.0102 -0.4916 0.4789
9 F :py -0.9350 0.2322 0.0022 -0.2486 -0.2452 -0.0559 -0.2500
10 F :py 0.0070 -0.0505 -0.0474 -0.1184 -1.3865 -0.0503 0.1835
11 F :py -0.0432 0.0892 0.0583 -0.1119 1.7578 -0.0091 0.0718
13 F :dyz 0.0135 0.0063 -0.0088 0.0043 0.0403 -0.0154 -0.3749
14 F :fxxy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159
15 F :fyyy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159
16 F :fyzz -0.0021 0.0035 0.0044 0.0082 0.0952 0.0029 -0.0085
Orbital 8 9 10 11
1 B :py 0.0000 -0.0519 0.3406 0.4485
2 B :py -0.0000 -0.1242 -5.5180 -0.4356
3 B :py 0.0000 0.1273 0.6268 -0.2098
4 B :dyz 0.0000 -1.0868 0.0323 -0.1032
5 B :dyz -0.0000 0.7165 -0.0887 -0.3908
6 B :fxxy 0.6124 -0.0442 0.8666 0.0900
7 B :fyyy -0.2041 -0.0442 0.8666 0.0900
8 B :fyzz -0.0000 0.3325 0.7707 -0.4793
9 F :py -0.0000 0.0269 -0.0228 0.0660
10 F :py -0.0000 -0.0465 0.0321 -0.2409
11 F :py 0.0000 -0.3320 0.1161 0.5376
12 F :dyz -0.0000 -0.0102 -0.0008 -0.0022
13 F :dyz -0.0000 -0.0811 -0.0593 -1.0446
14 F :fxxy 0.0016 0.0083 -0.0026 0.0172
15 F :fyyy -0.0005 0.0083 -0.0026 0.0172
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0460 -0.0599 1.1924 0.0993 0.0005 -0.0115
2 B :dxy 1.0233 0.0688 -0.6119 -0.1425 0.0202 0.0399
3 B :fxyz 0.0078 -0.9252 -0.0167 -0.3910 0.0591 0.0494
4 F :dxy 0.0018 0.0073 0.0003 -0.0086 -0.0227 1.1604
5 F :dxy 0.0140 -0.2961 -0.0657 0.9678 0.0060 -0.5851
6 F :fxyz -0.0007 0.0110 -0.0022 0.0018 1.0011 0.0225
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:29:08 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2661
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8011
In total frozen-core per symmetry-class: 2 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 : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4068558855435072
Iter. 1: Coupled cluster CC2 energy : -124.4062258042879563
Iter. 2: Coupled cluster CC2 energy : -124.4131469098414016
Iter. 3: Coupled cluster CC2 energy : -124.4171004169974140
Iter. 4: Coupled cluster CC2 energy : -124.4178326144335642
Iter. 5: Coupled cluster CC2 energy : -124.4179538855359368
Iter. 6: Coupled cluster CC2 energy : -124.4180453823656052
Iter. 7: Coupled cluster CC2 energy : -124.4180726911563823
Iter. 8: Coupled cluster CC2 energy : -124.4180650897727958
Iter. 9: Coupled cluster CC2 energy : -124.4180645341517533
Iter. 10: Coupled cluster CC2 energy : -124.4180646776659529
Iter. 11: Coupled cluster CC2 energy : -124.4180644170023697
Iter. 12: Coupled cluster CC2 energy : -124.4180643160340622
Iter. 13: Coupled cluster CC2 energy : -124.4180642178926632
Iter. 14: Coupled cluster CC2 energy : -124.4180641593517009
Iter. 15: Coupled cluster CC2 energy : -124.4180641347598169
Iter. 16: Coupled cluster CC2 energy : -124.4180641221862231
Iter. 17: Coupled cluster CC2 energy : -124.4180641228395530
CC2 energy converged to within 0.10D-07 is -124.418064122840
Final 2-norm of the CC vector function: 1.99648249D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0700958310
Total MP2 energy: -124.4068558855
Total CC2 energy: -124.4180641228
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403862206 6.5412418072
2 0.2439392444 6.6379245036
3 0.3518747716 9.5749996030
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.177677902251872
@@ 1 2 -124.174124878426838
@@ 1 3 -124.066189351267809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9702 %
Double Excitation Contribution : 9.0298 %
||T1||/||T2|| : 3.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.655875 |
| 3 3 | 1 1 | 97 | | -0.655875 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.104548 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.104548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190757
Printed all double excitations greater than 0.060099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6035 %
Double Excitation Contribution : 11.3965 %
||T1||/||T2|| : 2.7883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.629094 |
| 3 3 | 1 1 | 97 | | 0.629094 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.101823 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.171720 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.101823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.188259
Printed all double excitations greater than 0.067517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0846 %
Double Excitation Contribution : 4.9154 %
||T1||/||T2|| : 4.3982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.911184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.044713 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.046947 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.047959 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.063562 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.063562 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.051124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.195023
Printed all double excitations greater than 0.044342
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2322701091 6.3203911783
2 0.2381869450 6.4813964755
3 0.2566931984 6.9849772456
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.185794013773716
@@ 1 2 -124.179877177792449
@@ 1 3 -124.161370924443432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5886 %
Double Excitation Contribution (+/-): 1.7777 % / 1.6337 %
||T1||/||T2|| : 5.3210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.673784 |
| 3 3 | 1 1 | 97 | | 0.673784 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196559
Printed all double excitations greater than 0.036940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3450 %
Double Excitation Contribution (+/-): 1.0974 % / 2.5576 %
||T1||/||T2|| : 5.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.674767 |
| 3 3 | 1 1 | 97 | | 0.674767 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.090075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2082 %
Double Excitation Contribution (+/-): 0.2364 % / 0.5554 %
||T1||/||T2|| : 11.1937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.883921 |
| 1 1 | 3 3 | 57 | | 0.432566 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.019853 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.020696 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.019853 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.020696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017796
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2051976166 5.5837111838
2 0.3597675495 9.7897730150
3 0.3845134513 10.4631432584
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.212866506256262
@@ 2 2 -124.058296573364970
@@ 2 3 -124.033550671495732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8708 %
Double Excitation Contribution : 5.1292 %
||T1||/||T2|| : 4.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.233007 |
| 2 1 | 1 3 | 31 | | 0.914478 |
| 2 1 | 2 3 | 32 | | -0.206956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.060135 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.057898 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073869 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.049805 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8161 %
Double Excitation Contribution : 8.1839 %
||T1||/||T2|| : 3.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.867381 |
| 1 2 | 3 1 | 48 | | -0.267607 |
| 2 1 | 1 2 | 16 | | -0.260052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | -0.064515 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.118391 |
| 2 1 1 1 | 10 12 1 3 | 10 66 | 5080 | -0.057540 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.098800 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.077778 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.065741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191641
Printed all double excitations greater than 0.057215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2666 %
Double Excitation Contribution : 7.7334 %
||T1||/||T2|| : 3.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.295112 |
| 2 1 | 1 2 | 16 | | 0.844233 |
| 2 1 | 1 3 | 31 | | 0.275451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074023 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061732 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060438 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.066506 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.076087 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.064863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192111
Printed all double excitations greater than 0.055618
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1094634081 2.9786508558
2 0.3239044758 8.8138891370
3 0.3462309199 9.4214225860
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.308600714700276
@@ 2 2 -124.094159647087523
@@ 2 3 -124.071833202967809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.1261 % / 0.3968 %
||T1||/||T2|| : 13.7918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938247 |
| 2 1 | 2 3 | 32 | | -0.313522 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.014631 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.018073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1868 %
Double Excitation Contribution (+/-): 0.7660 % / 2.0471 %
||T1||/||T2|| : 5.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.250874 |
| 2 1 | 1 2 | 16 | | 0.898046 |
| 2 1 | 2 2 | 17 | | -0.253330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.033808 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.044930 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042244 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3630 %
Double Excitation Contribution (+/-): 0.6914 % / 1.9456 %
||T1||/||T2|| : 6.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.892670 |
| 1 2 | 3 1 | 48 | | 0.294657 |
| 2 1 | 1 2 | 16 | | 0.235606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | (-) 5025 | -0.032546 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056385 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.043701 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.049693 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.033228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032478
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2051976166 5.5837111838
2 0.3597675495 9.7897730150
3 0.3845134513 10.4631432584
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.212866506256262
@@ 3 2 -124.058296573364956
@@ 3 3 -124.033550671495732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8708 %
Double Excitation Contribution : 5.1292 %
||T1||/||T2|| : 4.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.233007 |
| 3 1 | 1 3 | 31 | | 0.914478 |
| 3 1 | 2 3 | 32 | | -0.206956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.060135 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.057898 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064708 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073869 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.049805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8161 %
Double Excitation Contribution : 8.1839 %
||T1||/||T2|| : 3.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.867381 |
| 1 3 | 3 1 | 54 | | -0.267607 |
| 3 1 | 1 2 | 16 | | -0.260052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.077778 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.065741 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.098800 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | -0.064515 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.118391 |
| 1 1 3 1 | 16 20 1 3 | 67 74 | 5761 | -0.057540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191641
Printed all double excitations greater than 0.057215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2666 %
Double Excitation Contribution : 7.7334 %
||T1||/||T2|| : 3.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.295112 |
| 3 1 | 1 2 | 16 | | 0.844233 |
| 3 1 | 1 3 | 31 | | 0.275451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.066506 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061732 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060438 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074023 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.064863 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.076087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192111
Printed all double excitations greater than 0.055618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1094634081 2.9786508558
2 0.3239044758 8.8138891370
3 0.3462309199 9.4214225860
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.308600714700276
@@ 3 2 -124.094159647087523
@@ 3 3 -124.071833202967795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.1261 % / 0.3968 %
||T1||/||T2|| : 13.7918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938247 |
| 3 1 | 2 3 | 32 | | -0.313522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.018073 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.014631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1868 %
Double Excitation Contribution (+/-): 0.7660 % / 2.0471 %
||T1||/||T2|| : 5.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.250874 |
| 3 1 | 1 2 | 16 | | 0.898046 |
| 3 1 | 2 2 | 17 | | -0.253330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.033808 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043993 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.044930 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3630 %
Double Excitation Contribution (+/-): 0.6914 % / 1.9456 %
||T1||/||T2|| : 6.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.892670 |
| 1 3 | 3 1 | 54 | | 0.294657 |
| 3 1 | 1 2 | 16 | | 0.235606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.033228 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.049693 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | (-) 5691 | -0.032546 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056385 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.043701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032478
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403860378 6.5412368341
2 0.2420915810 6.5876470250
3 0.5295107164 14.4087195462
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.177678085008807
@@ 4 2 -124.175972541825573
@@ 4 3 -123.888553406479886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9635 %
Double Excitation Contribution : 11.0365 %
||T1||/||T2|| : 2.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.648583 |
| 3 2 | 1 1 | 19 | | 0.648619 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.107289 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099486 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.107284 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.188641
Printed all double excitations greater than 0.066443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6534 %
Double Excitation Contribution : 10.3466 %
||T1||/||T2|| : 2.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.651218 |
| 3 2 | 1 1 | 19 | | -0.651163 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.095674 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.095683 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.095683 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.095674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.189371
Printed all double excitations greater than 0.064332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2334 %
Double Excitation Contribution : 10.7666 %
||T1||/||T2|| : 2.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.647690 |
| 3 2 | 2 1 | 20 | | 0.647541 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.094257 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.103350 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.103372 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.094237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.188927
Printed all double excitations greater than 0.065625
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381869085 6.4813954796
2 0.2416734314 6.5762685940
3 0.5304125461 14.4332595810
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.179877214388895
@@ 4 2 -124.176390691481501
@@ 4 3 -123.887651576764171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3450 %
Double Excitation Contribution (+/-): 1.0974 % / 2.5576 %
||T1||/||T2|| : 5.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.674736 |
| 3 2 | 1 1 | 19 | | 0.674795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047072 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043003 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047069 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0877 %
Double Excitation Contribution (+/-): 1.1213 % / 2.7910 %
||T1||/||T2|| : 4.9558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.674351 |
| 3 2 | 1 1 | 19 | | -0.674327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.053569 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045446 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053572 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.045444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196049
Printed all double excitations greater than 0.039559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8140 %
Double Excitation Contribution (+/-): 1.3818 % / 2.8043 %
||T1||/||T2|| : 4.7843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.671997 |
| 3 2 | 2 1 | 20 | | 0.671995 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.040945 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.048092 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.040945 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.052822 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.052821 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.048094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040920
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4180641228395530
Iter. 1: Coupled cluster CCSD energy : -124.4041964730990486
Iter. 2: Coupled cluster CCSD energy : -124.4130332875317038
Iter. 3: Coupled cluster CCSD energy : -124.4193755521672813
Iter. 4: Coupled cluster CCSD energy : -124.4186808330697431
Iter. 5: Coupled cluster CCSD energy : -124.4188192297381903
Iter. 6: Coupled cluster CCSD energy : -124.4186752716354931
Iter. 7: Coupled cluster CCSD energy : -124.4186229431603294
Iter. 8: Coupled cluster CCSD energy : -124.4186211646003954
Iter. 9: Coupled cluster CCSD energy : -124.4186238492912935
Iter. 10: Coupled cluster CCSD energy : -124.4186224975990598
Iter. 11: Coupled cluster CCSD energy : -124.4186230865508094
Iter. 12: Coupled cluster CCSD energy : -124.4186228867717290
Iter. 13: Coupled cluster CCSD energy : -124.4186228999461150
Iter. 14: Coupled cluster CCSD energy : -124.4186227816212380
Iter. 15: Coupled cluster CCSD energy : -124.4186227644023433
Iter. 16: Coupled cluster CCSD energy : -124.4186227847635422
Iter. 17: Coupled cluster CCSD energy : -124.4186227837342926
CCSD energy converged to within 0.10D-07 is -124.418622783734
Final 2-norm of the CC vector function: 3.91924302D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4180641228
Total CCSD energy: -124.4186227837
+--------------------------------------------+
! 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: 13665
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 0.2722175495 7.4074163285
2 0.2928041122 7.9676051959
3 0.3650861182 9.9344986311
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.146405234220282
@@ 1 2 -124.125818671513429
@@ 1 3 -124.053536665569212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0242 %
Double Excitation Contribution : 7.9758 %
||T1||/||T2|| : 3.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660373 |
| 3 3 | 1 1 | 97 | | -0.660373 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.068537 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.058786 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.068537 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.058786 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.061694 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.061694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5880 %
Double Excitation Contribution : 7.4120 %
||T1||/||T2|| : 3.5344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.388245 |
| 2 2 | 1 1 | 82 | | 0.585823 |
| 3 3 | 1 1 | 97 | | 0.585823 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.056578 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.056578 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192445
Printed all double excitations greater than 0.054450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2550 %
Double Excitation Contribution : 8.7450 %
||T1||/||T2|| : 3.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.797868 |
| 2 2 | 1 1 | 82 | | 0.309205 |
| 3 3 | 1 1 | 97 | | 0.309205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083818 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.079274 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.080052 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.079274 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.080052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.191055
Printed all double excitations greater than 0.059144
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2583872009 7.0310733976
2 0.2614165831 7.1135070810
3 0.2677455358 7.2857266455
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.160235582872986
@@ 1 2 -124.157206200656404
@@ 1 3 -124.150877247923404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8762 %
Double Excitation Contribution (+/-): 0.7802 % / 1.3436 %
||T1||/||T2|| : 6.7886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.503387 |
| 1 1 | 3 3 | 57 | | 0.257661 |
| 2 2 | 1 1 | 82 | | 0.549630 |
| 3 3 | 1 1 | 97 | | 0.549630 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.031795 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.031795 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.034064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8591 %
Double Excitation Contribution (+/-): 0.2540 % / 0.8868 %
||T1||/||T2|| : 9.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.840532 |
| 1 1 | 3 3 | 57 | | 0.418750 |
| 2 2 | 1 1 | 82 | | -0.202120 |
| 3 3 | 1 1 | 97 | | -0.202120 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.022903 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.022903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2882 %
Double Excitation Contribution (+/-): 0.7834 % / 1.9284 %
||T1||/||T2|| : 5.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.678223 |
| 3 3 | 1 1 | 97 | | 0.678223 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.035897 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.036160 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.035897 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.036160 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.049444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032935
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2101314977 5.7179689185
2 0.3643630036 9.9148216821
3 0.3903030493 10.6206862323
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.208491286036406
@@ 2 2 -124.054259780162269
@@ 2 3 -124.028319734453888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4782 %
Double Excitation Contribution : 6.5218 %
||T1||/||T2|| : 3.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.199211 |
| 2 1 | 1 3 | 31 | | 0.912750 |
| 2 1 | 2 3 | 32 | | -0.214404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.079048 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072998 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.069887 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061214 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.061214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193368
Printed all double excitations greater than 0.051076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9671 %
Double Excitation Contribution : 9.0329 %
||T1||/||T2|| : 3.1734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.844629 |
| 1 2 | 3 1 | 48 | | -0.319441 |
| 2 1 | 1 2 | 16 | | -0.262724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.069696 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.077325 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.112452 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.085189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1389 %
Double Excitation Contribution : 11.8611 %
||T1||/||T2|| : 2.7260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.302221 |
| 2 1 | 1 2 | 16 | | 0.831166 |
| 2 1 | 1 3 | 31 | | 0.216883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.085099 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.074289 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.153193 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124010 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.090781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.187765
Printed all double excitations greater than 0.068880
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1180592648 3.2125560153
2 0.3322109590 9.0399200436
3 0.3502644257 9.5311798618
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.300563518888282
@@ 2 2 -124.086411824753597
@@ 2 3 -124.068358358071706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3390 %
Double Excitation Contribution (+/-): 0.0963 % / 0.5647 %
||T1||/||T2|| : 12.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937105 |
| 2 1 | 2 3 | 32 | | -0.313591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017710 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.019194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1098 %
Double Excitation Contribution (+/-): 0.4748 % / 2.4154 %
||T1||/||T2|| : 5.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.347957 |
| 2 1 | 1 2 | 16 | | 0.857255 |
| 2 1 | 2 2 | 17 | | -0.242492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.048719 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.046593 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.054231 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5676 %
Double Excitation Contribution (+/-): 0.3805 % / 2.0519 %
||T1||/||T2|| : 6.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.844881 |
| 1 2 | 3 1 | 48 | | 0.330775 |
| 2 1 | 1 2 | 16 | | 0.336318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.037362 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.043785 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.038518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031192
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2101314977 5.7179689185
2 0.3643630036 9.9148216821
3 0.3903030493 10.6206862323
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.208491286036391
@@ 3 2 -124.054259780162283
@@ 3 3 -124.028319734453873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4782 %
Double Excitation Contribution : 6.5218 %
||T1||/||T2|| : 3.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.199211 |
| 3 1 | 1 3 | 31 | | 0.912750 |
| 3 1 | 2 3 | 32 | | -0.214404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.079048 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072998 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.069887 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.061214 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.061214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193368
Printed all double excitations greater than 0.051076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9671 %
Double Excitation Contribution : 9.0329 %
||T1||/||T2|| : 3.1734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.844629 |
| 1 3 | 3 1 | 54 | | -0.319441 |
| 3 1 | 1 2 | 16 | | -0.262724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.069696 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.112452 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.085189 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.077325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1389 %
Double Excitation Contribution : 11.8611 %
||T1||/||T2|| : 2.7260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.302221 |
| 3 1 | 1 2 | 16 | | 0.831166 |
| 3 1 | 1 3 | 31 | | 0.216883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.085099 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.074289 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.153193 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124010 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.090781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.187765
Printed all double excitations greater than 0.068880
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1180592648 3.2125560153
2 0.3322109590 9.0399200436
3 0.3502644257 9.5311798618
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.300563518888268
@@ 3 2 -124.086411824753583
@@ 3 3 -124.068358358071720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3390 %
Double Excitation Contribution (+/-): 0.0963 % / 0.5647 %
||T1||/||T2|| : 12.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937105 |
| 3 1 | 2 3 | 32 | | -0.313591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017710 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.019194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1098 %
Double Excitation Contribution (+/-): 0.4748 % / 2.4154 %
||T1||/||T2|| : 5.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.347957 |
| 3 1 | 1 2 | 16 | | 0.857255 |
| 3 1 | 2 2 | 17 | | -0.242492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.048719 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.046593 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.054231 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5676 %
Double Excitation Contribution (+/-): 0.3805 % / 2.0519 %
||T1||/||T2|| : 6.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.844881 |
| 1 3 | 3 1 | 54 | | 0.330775 |
| 3 1 | 1 2 | 16 | | 0.336318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.043785 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.038518 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.037362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031192
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.2722159585 7.4073730359
2 0.2746018635 7.4722968114
3 0.4168010141 11.3417325326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.146406825194660
@@ 4 2 -124.144020920274286
@@ 4 3 -124.001821769677051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0369 %
Double Excitation Contribution : 8.9631 %
||T1||/||T2|| : 3.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.656820 |
| 3 2 | 1 1 | 19 | | 0.656820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.075990 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064803 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064803 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.068176 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.068176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190826
Printed all double excitations greater than 0.059877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3914 %
Double Excitation Contribution : 7.6086 %
||T1||/||T2|| : 3.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661826 |
| 3 2 | 1 1 | 19 | | -0.661826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055373 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055373 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055373 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055373 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.069243 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.059151 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.069243 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.059151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.192241
Printed all double excitations greater than 0.055167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7138 %
Double Excitation Contribution : 91.2862 %
||T1||/||T2|| : 0.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.077024 |
| 3 2 | 1 1 | 19 | | 0.077024 |
| 4 1 | 1 3 | 13 | | -0.266644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845009 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.253288 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.253288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.059038
Printed all double excitations greater than 0.191088
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.2677456634 7.2857301185
2 0.2717366477 7.3943303245
3 0.3934425277 10.7061157871
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.150877120292932
@@ 4 2 -124.146886136035036
@@ 4 3 -124.025180255984708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2880 %
Double Excitation Contribution (+/-): 0.7837 % / 1.9282 %
||T1||/||T2|| : 5.9895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.678220 |
| 3 2 | 1 1 | 19 | | 0.678220 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.035918 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.036159 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.035918 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.036159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8094 %
Double Excitation Contribution (+/-): 0.7928 % / 2.3978 %
||T1||/||T2|| : 5.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.677393 |
| 3 2 | 1 1 | 19 | | -0.677393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.044307 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.036044 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.036236 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.036044 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.036236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5725 %
Double Excitation Contribution (+/-): 3.5570 % / 89.8706 %
||T1||/||T2|| : 0.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.177469 |
| 3 2 | 1 1 | 19 | | -0.177469 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.838745 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.268880 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.268880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.051274
Printed all double excitations greater than 0.193316
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4186227837342926
Iter. 1: Coupled cluster CC3 energy : -124.4348873037233716
Iter. 2: Coupled cluster CC3 energy : -124.4338437771378523
Iter. 3: Coupled cluster CC3 energy : -124.4349825549177808
Iter. 4: Coupled cluster CC3 energy : -124.4355279682265660
Iter. 5: Coupled cluster CC3 energy : -124.4355160597724819
Iter. 6: Coupled cluster CC3 energy : -124.4354703068989636
Iter. 7: Coupled cluster CC3 energy : -124.4354836790422922
Iter. 8: Coupled cluster CC3 energy : -124.4354822781030805
Iter. 9: Coupled cluster CC3 energy : -124.4354824156465611
Iter. 10: Coupled cluster CC3 energy : -124.4354827112869941
Iter. 11: Coupled cluster CC3 energy : -124.4354827282325431
Iter. 12: Coupled cluster CC3 energy : -124.4354827469039009
Iter. 13: Coupled cluster CC3 energy : -124.4354827425820389
CC3 energy converged to within 0.10D-07 is -124.435482742582
Final 2-norm of the CC vector function: 2.46453355D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4186227837
Total CC3 energy: -124.4354827426
+--------------------------------------------+
! 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: 13665
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= 0.365086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2512305078 6.8363298730
2 0.2611062009 7.1050611534
3 0.3553635836 9.6699350085
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.184252234781781
@@ 1 2 -124.174376541642033
@@ 1 3 -124.080119158948477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7739 %
Double Excitation Contribution : 15.2261 %
||T1||/||T2|| : 2.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.630606 |
| 3 3 | 1 1 | 97 | | -0.630606 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.109445 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.085834 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.109445 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.085834 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.119050 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.119050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.184145
Printed all double excitations greater than 0.078041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5722 %
Double Excitation Contribution : 18.4278 %
||T1||/||T2|| : 2.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.313912 |
| 2 2 | 1 1 | 82 | | 0.561584 |
| 3 3 | 1 1 | 97 | | 0.561584 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.100154 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.100154 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116465 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.214863 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.116465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.180635
Printed all double excitations greater than 0.085855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6225 %
Double Excitation Contribution : 12.3775 %
||T1||/||T2|| : 2.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.852512 |
| 1 1 | 2 3 | 56 | | 0.187879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.089016 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.077266 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.108375 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096641 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.108375 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.096641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9045
Printed all single excitations greater than 0.187214
Printed all double excitations greater than 0.070363
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= 0.355364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251388 6.840622
2 0.261413 7.113400
3 0.355432 9.671802
Converged root to diff. -0.000069 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.080050561268365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8345 %
Double Excitation Contribution : 15.1655 %
||T1||/||T2|| : 2.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.630848 |
| 3 3 | 1 1 | 97 | | -0.630848 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.109169 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.085677 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.109169 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.085677 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.118557 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.118557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.184211
Printed all double excitations greater than 0.077886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7022 %
Double Excitation Contribution : 18.2978 %
||T1||/||T2|| : 2.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.314245 |
| 2 2 | 1 1 | 82 | | 0.562072 |
| 3 3 | 1 1 | 97 | | 0.562072 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.099817 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.099817 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.115888 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.213472 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.115888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9072
Printed all single excitations greater than 0.180779
Printed all double excitations greater than 0.085552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6456 %
Double Excitation Contribution : 12.3544 %
||T1||/||T2|| : 2.6635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.852229 |
| 1 1 | 2 3 | 56 | | 0.187936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.088996 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.076932 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.108253 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096597 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.108253 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.096597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.187238
Printed all double excitations greater than 0.070298
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= 0.261413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252869 6.880918
2 0.264082 7.186044
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= 0.264082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252831 6.879870
2 0.264016 7.184242
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.171466692201264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3805 %
Double Excitation Contribution : 14.6195 %
||T1||/||T2|| : 2.4166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.633072 |
| 3 3 | 1 1 | 97 | | -0.633072 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.106541 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.084180 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.106541 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.084180 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.114400 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.114400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.184803
Printed all double excitations greater than 0.076471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7991 %
Double Excitation Contribution : 17.2009 %
||T1||/||T2|| : 2.1940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.317051 |
| 2 2 | 1 1 | 82 | | 0.566121 |
| 3 3 | 1 1 | 97 | | 0.566121 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.096716 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.096716 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110888 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.201756 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.110888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.181988
Printed all double excitations greater than 0.082948
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252991 6.884234
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252990 6.884213
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.182492546039725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4406 %
Double Excitation Contribution : 14.5594 %
||T1||/||T2|| : 2.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.633309 |
| 3 3 | 1 1 | 97 | | -0.633309 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.106283 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.084014 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.106283 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.084014 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113913 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.113913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.184868
Printed all double excitations greater than 0.076314
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.267746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2449358448 6.6650433805
2 0.2512349072 6.8364495858
3 0.2576085633 7.0098855927
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.190546897752213
@@ 1 2 -124.184247835418859
@@ 1 3 -124.177874179247212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3944 %
Double Excitation Contribution (+/-): 2.8658 % / 2.7398 %
||T1||/||T2|| : 4.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662276 |
| 3 3 | 1 1 | 97 | | 0.662276 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.056035 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054957 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.056035 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054957 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.098572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.194314
Printed all double excitations greater than 0.047352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0890 %
Double Excitation Contribution (+/-): 1.6650 % / 4.2459 %
||T1||/||T2|| : 3.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.664146 |
| 3 3 | 1 1 | 97 | | 0.664146 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.055548 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.056750 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055548 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.056750 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.107535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193999
Printed all double excitations greater than 0.048625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.3071 % / 1.2366 %
||T1||/||T2|| : 7.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.881874 |
| 1 1 | 3 3 | 57 | | 0.430840 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030215 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
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= 0.257609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245024 6.667445
2 0.251345 6.839434
3 0.257652 7.011074
Converged root to diff. -0.000044 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.177830524142053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4210 %
Double Excitation Contribution (+/-): 2.8468 % / 2.7321 %
||T1||/||T2|| : 4.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662364 |
| 3 3 | 1 1 | 97 | | 0.662364 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.055911 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054839 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055911 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054839 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.098020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.194341
Printed all double excitations greater than 0.047240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1166 %
Double Excitation Contribution (+/-): 1.6581 % / 4.2253 %
||T1||/||T2|| : 3.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.664259 |
| 3 3 | 1 1 | 97 | | 0.664259 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.055416 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.056643 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055416 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.056643 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.107001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.194027
Printed all double excitations greater than 0.048511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4582 %
Double Excitation Contribution (+/-): 0.3065 % / 1.2352 %
||T1||/||T2|| : 7.9913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.881862 |
| 1 1 | 3 3 | 57 | | 0.430841 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030174 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024834
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= 0.251345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245087 6.669143
2 0.251420 6.841494
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.184062453550681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4382 %
Double Excitation Contribution (+/-): 2.8349 % / 2.7269 %
||T1||/||T2|| : 4.1207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662434 |
| 3 3 | 1 1 | 97 | | 0.662434 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.055826 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054751 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055826 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054751 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.097680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1345 %
Double Excitation Contribution (+/-): 1.6535 % / 4.2120 %
||T1||/||T2|| : 4.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.664336 |
| 3 3 | 1 1 | 97 | | 0.664336 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.055321 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.056560 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055321 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.056560 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.106676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048438
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245146 6.670756
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.190336969247326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4549 %
Double Excitation Contribution (+/-): 2.8234 % / 2.7218 %
||T1||/||T2|| : 4.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662501 |
| 3 3 | 1 1 | 97 | | 0.662501 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.055743 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054666 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055743 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054666 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.097354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.390303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2068663625 5.6291200702
2 0.3517284199 9.5710171705
3 0.3705730847 10.0838065845
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.228616380079046
@@ 2 2 -124.083754322719102
@@ 2 3 -124.064909657922968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1428 %
Double Excitation Contribution : 8.8572 %
||T1||/||T2|| : 3.2078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.203654 |
| 2 1 | 1 3 | 31 | | 0.900603 |
| 2 1 | 2 3 | 32 | | -0.207680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.095186 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086205 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078755 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067113 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064837 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070195 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190938
Printed all double excitations greater than 0.059522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2218 %
Double Excitation Contribution : 21.7782 %
||T1||/||T2|| : 1.8952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.676837 |
| 1 2 | 3 1 | 48 | | -0.270385 |
| 2 1 | 1 2 | 16 | | -0.471660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.135611 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.110246 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.212037 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.142159 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100424 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.095668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.176886
Printed all double excitations greater than 0.093334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6763 %
Double Excitation Contribution : 23.3237 %
||T1||/||T2|| : 1.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.502131 |
| 1 2 | 3 1 | 48 | | -0.210297 |
| 2 1 | 1 2 | 16 | | 0.629971 |
| 2 1 | 1 3 | 31 | | 0.208012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105603 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.161189 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.123241 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.160980 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.159618 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.111529 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.112892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.175130
Printed all double excitations greater than 0.096589
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= 0.370573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206951 5.631421
2 0.351990 9.578129
3 0.370903 10.092779
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= 0.370903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206949 5.631382
2 0.351985 9.578009
3 0.370897 10.092632
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.064585339765344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1811 %
Double Excitation Contribution : 8.8189 %
||T1||/||T2|| : 3.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.203567 |
| 2 1 | 1 3 | 31 | | 0.900815 |
| 2 1 | 2 3 | 32 | | -0.207770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094954 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086034 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078268 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067207 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064804 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069654 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190978
Printed all double excitations greater than 0.059393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5223 %
Double Excitation Contribution : 21.4777 %
||T1||/||T2|| : 1.9121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.681482 |
| 1 2 | 3 1 | 48 | | -0.272096 |
| 2 1 | 1 2 | 16 | | -0.467445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.134366 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.110206 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.093139 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.208596 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.142337 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100650 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.093306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.177226
Printed all double excitations greater than 0.092688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8464 %
Double Excitation Contribution : 23.1536 %
||T1||/||T2|| : 1.8218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.498079 |
| 1 2 | 3 1 | 48 | | -0.208595 |
| 2 1 | 1 2 | 16 | | 0.634668 |
| 2 1 | 1 3 | 31 | | 0.208911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105775 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162301 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124067 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.160660 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.158061 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.109468 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.112068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.175324
Printed all double excitations greater than 0.096236
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= 0.351985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207029 5.633540
2 0.352225 9.584539
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= 0.352225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207028 5.633512
2 0.352222 9.584456
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.083260466203797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2163 %
Double Excitation Contribution : 8.7837 %
||T1||/||T2|| : 3.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.203478 |
| 2 1 | 1 3 | 31 | | 0.901015 |
| 2 1 | 2 3 | 32 | | -0.207838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094746 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.085885 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.077826 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067286 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064772 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069165 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191014
Printed all double excitations greater than 0.059275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7923 %
Double Excitation Contribution : 21.2077 %
||T1||/||T2|| : 1.9275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.685737 |
| 1 2 | 3 1 | 48 | | -0.273615 |
| 2 1 | 1 2 | 16 | | -0.463458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133355 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.110151 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.092984 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.205394 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.142507 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.177530
Printed all double excitations greater than 0.092104
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207593 5.648883
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207591 5.648829
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.227892080541721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4542 %
Double Excitation Contribution : 8.5458 %
||T1||/||T2|| : 3.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.202912 |
| 2 1 | 1 3 | 31 | | 0.902347 |
| 2 1 | 2 3 | 32 | | -0.208389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.093293 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.084830 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074734 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067861 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064550 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.065800 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191263
Printed all double excitations greater than 0.058466
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.350264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195958315 3.2543681212
2 0.3172616693 8.6331291794
3 0.3439400803 9.3590856700
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.315886911070152
@@ 2 2 -124.118221073244143
@@ 2 3 -124.091542662290593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0244 %
Double Excitation Contribution (+/-): 0.1627 % / 0.8129 %
||T1||/||T2|| : 10.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938055 |
| 2 1 | 2 3 | 32 | | -0.306906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020790 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021543 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.022306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8437 %
Double Excitation Contribution (+/-): 1.6709 % / 6.4853 %
||T1||/||T2|| : 3.3557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.886597 |
| 2 1 | 2 2 | 17 | | -0.254601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076460 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065385 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080758 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058022 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.090083 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.110442 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.080488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7363 %
Double Excitation Contribution (+/-): 0.9332 % / 4.3305 %
||T1||/||T2|| : 4.2424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.873747 |
| 1 2 | 3 1 | 48 | | 0.364574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.066269 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.052608 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060218 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.069891 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.056459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045886
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= 0.343940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119605 3.254606
2 0.317376 8.636251
3 0.343980 9.360168
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.091502904609612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0257 %
Double Excitation Contribution (+/-): 0.1624 % / 0.8119 %
||T1||/||T2|| : 10.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938057 |
| 2 1 | 2 3 | 32 | | -0.306914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020793 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021499 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.022273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8961 %
Double Excitation Contribution (+/-): 1.6560 % / 6.4479 %
||T1||/||T2|| : 3.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.886672 |
| 2 1 | 2 2 | 17 | | -0.254655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076319 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065299 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080632 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.057976 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.089404 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.109730 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.080046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191725
Printed all double excitations greater than 0.056935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7551 %
Double Excitation Contribution (+/-): 0.9283 % / 4.3166 %
||T1||/||T2|| : 4.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.873623 |
| 1 2 | 3 1 | 48 | | 0.364423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.066115 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.052424 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060046 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.069777 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.056384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045804
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= 0.317376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119640 3.255578
2 0.317796 8.647661
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= 0.317796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119640 3.255582
2 0.317797 8.647693
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.117685849197272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0316 %
Double Excitation Contribution (+/-): 0.1610 % / 0.8074 %
||T1||/||T2|| : 10.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938043 |
| 2 1 | 2 3 | 32 | | -0.307024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020647 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020788 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021319 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.022098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1175 %
Double Excitation Contribution (+/-): 1.5875 % / 6.2950 %
||T1||/||T2|| : 3.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.887141 |
| 2 1 | 2 2 | 17 | | -0.254793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.075934 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065038 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080769 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058103 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.086239 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.106537 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.077446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056152
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119879 3.262077
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119879 3.262078
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.315603560071295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0691 %
Double Excitation Contribution (+/-): 0.1526 % / 0.7784 %
||T1||/||T2|| : 10.3159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937963 |
| 2 1 | 2 3 | 32 | | -0.307708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020563 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020756 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.020239 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.020821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019297
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.390303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2068663625 5.6291200702
2 0.3517284199 9.5710171705
3 0.3705730847 10.0838065845
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.228616380079046
@@ 3 2 -124.083754322719116
@@ 3 3 -124.064909657922968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1428 %
Double Excitation Contribution : 8.8572 %
||T1||/||T2|| : 3.2078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.203654 |
| 3 1 | 1 3 | 31 | | 0.900603 |
| 3 1 | 2 3 | 32 | | -0.207680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.095186 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086205 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070195 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067113 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064837 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078755 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190938
Printed all double excitations greater than 0.059522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2218 %
Double Excitation Contribution : 21.7782 %
||T1||/||T2|| : 1.8952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.676837 |
| 1 3 | 3 1 | 54 | | -0.270385 |
| 3 1 | 1 2 | 16 | | -0.471660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.135611 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.142159 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100424 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.095668 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.212037 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.110246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.176886
Printed all double excitations greater than 0.093334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6763 %
Double Excitation Contribution : 23.3237 %
||T1||/||T2|| : 1.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.502131 |
| 1 3 | 3 1 | 54 | | -0.210297 |
| 3 1 | 1 2 | 16 | | 0.629971 |
| 3 1 | 1 3 | 31 | | 0.208012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105603 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.161189 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.123241 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.159618 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.160980 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.112892 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.111529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.175130
Printed all double excitations greater than 0.096589
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= 0.370573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206951 5.631421
2 0.351990 9.578129
3 0.370903 10.092779
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= 0.370903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206949 5.631382
2 0.351985 9.578009
3 0.370897 10.092632
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.064585339765358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1811 %
Double Excitation Contribution : 8.8189 %
||T1||/||T2|| : 3.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.203567 |
| 3 1 | 1 3 | 31 | | 0.900815 |
| 3 1 | 2 3 | 32 | | -0.207770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094954 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086034 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069654 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067207 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064804 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078268 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190978
Printed all double excitations greater than 0.059393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5223 %
Double Excitation Contribution : 21.4777 %
||T1||/||T2|| : 1.9121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.681482 |
| 1 3 | 3 1 | 54 | | -0.272096 |
| 3 1 | 1 2 | 16 | | -0.467445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.134366 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.142337 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100650 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.093139 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.093306 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.208596 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.110206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.177226
Printed all double excitations greater than 0.092688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8464 %
Double Excitation Contribution : 23.1536 %
||T1||/||T2|| : 1.8218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.498079 |
| 1 3 | 3 1 | 54 | | -0.208595 |
| 3 1 | 1 2 | 16 | | 0.634668 |
| 3 1 | 1 3 | 31 | | 0.208911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105775 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162301 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124067 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.158061 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.160660 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.112068 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.109468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.175324
Printed all double excitations greater than 0.096236
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= 0.351985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207029 5.633540
2 0.352225 9.584539
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= 0.352225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207028 5.633512
2 0.352222 9.584456
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.083260466203797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2163 %
Double Excitation Contribution : 8.7837 %
||T1||/||T2|| : 3.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.203478 |
| 3 1 | 1 3 | 31 | | 0.901015 |
| 3 1 | 2 3 | 32 | | -0.207838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094746 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.085885 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069165 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067286 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064772 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.077826 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191014
Printed all double excitations greater than 0.059275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7923 %
Double Excitation Contribution : 21.2077 %
||T1||/||T2|| : 1.9275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.685737 |
| 1 3 | 3 1 | 54 | | -0.273615 |
| 3 1 | 1 2 | 16 | | -0.463458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133355 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.142507 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100866 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.092984 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.205394 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.110151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.177530
Printed all double excitations greater than 0.092104
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207593 5.648883
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207591 5.648829
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.227892080541721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4542 %
Double Excitation Contribution : 8.5458 %
||T1||/||T2|| : 3.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.202912 |
| 3 1 | 1 3 | 31 | | 0.902347 |
| 3 1 | 2 3 | 32 | | -0.208389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.093293 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.084830 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.065800 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067861 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064550 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074734 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191263
Printed all double excitations greater than 0.058466
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.350264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195958315 3.2543681212
2 0.3172616693 8.6331291794
3 0.3439400803 9.3590856700
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.315886911070152
@@ 3 2 -124.118221073244158
@@ 3 3 -124.091542662290607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0244 %
Double Excitation Contribution (+/-): 0.1627 % / 0.8129 %
||T1||/||T2|| : 10.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938055 |
| 3 1 | 2 3 | 32 | | -0.306906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021543 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020790 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.022306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8437 %
Double Excitation Contribution (+/-): 1.6709 % / 6.4853 %
||T1||/||T2|| : 3.3557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.886597 |
| 3 1 | 2 2 | 17 | | -0.254601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076460 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065385 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080758 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058022 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.110442 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.090083 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.080488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7363 %
Double Excitation Contribution (+/-): 0.9332 % / 4.3305 %
||T1||/||T2|| : 4.2424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.873747 |
| 1 3 | 3 1 | 54 | | 0.364574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.069891 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.056459 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060218 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.066269 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.052608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045886
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= 0.343940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119605 3.254606
2 0.317376 8.636251
3 0.343980 9.360168
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.091502904609627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0257 %
Double Excitation Contribution (+/-): 0.1624 % / 0.8119 %
||T1||/||T2|| : 10.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938057 |
| 3 1 | 2 3 | 32 | | -0.306914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021499 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020793 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.022273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8961 %
Double Excitation Contribution (+/-): 1.6560 % / 6.4479 %
||T1||/||T2|| : 3.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.886672 |
| 3 1 | 2 2 | 17 | | -0.254655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076319 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065299 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080632 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.057976 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.109730 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.089404 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.080046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191725
Printed all double excitations greater than 0.056935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7551 %
Double Excitation Contribution (+/-): 0.9283 % / 4.3166 %
||T1||/||T2|| : 4.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.873623 |
| 1 3 | 3 1 | 54 | | 0.364423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.069777 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.056384 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060046 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.066115 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.052424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045804
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= 0.317376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119640 3.255578
2 0.317796 8.647661
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= 0.317796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119640 3.255582
2 0.317797 8.647693
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.117685849197272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0316 %
Double Excitation Contribution (+/-): 0.1610 % / 0.8074 %
||T1||/||T2|| : 10.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938043 |
| 3 1 | 2 3 | 32 | | -0.307024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021319 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020647 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020788 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.022098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1175 %
Double Excitation Contribution (+/-): 1.5875 % / 6.2950 %
||T1||/||T2|| : 3.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.887141 |
| 3 1 | 2 2 | 17 | | -0.254793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.075934 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065038 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080769 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058103 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.106537 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.086239 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.077446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056152
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119879 3.262077
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119879 3.262078
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.315603560071295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0691 %
Double Excitation Contribution (+/-): 0.1526 % / 0.7784 %
||T1||/||T2|| : 10.3159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937963 |
| 3 1 | 2 3 | 32 | | -0.307708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.020239 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020563 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020756 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.020821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019297
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.416801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2503045326 6.8111328059
2 0.2533583480 6.8942313508
3 0.3704156184 10.0795217085
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.185178209988635
@@ 4 2 -124.182124394560688
@@ 4 3 -124.065067124225592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6591 %
Double Excitation Contribution : 18.3409 %
||T1||/||T2|| : 2.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.618792 |
| 3 2 | 1 1 | 19 | | 0.618792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.122170 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.117324 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.122170 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.117324 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.109259 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.109259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.180731
Printed all double excitations greater than 0.085653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9672 %
Double Excitation Contribution : 17.0328 %
||T1||/||T2|| : 2.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.623911 |
| 3 2 | 1 1 | 19 | | -0.623911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.116561 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.116561 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.116561 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.116561 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.110305 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.085926 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.110305 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.085926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.182173
Printed all double excitations greater than 0.082542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8302 %
Double Excitation Contribution : 94.1698 %
||T1||/||T2|| : 0.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.069113 |
| 3 2 | 1 1 | 19 | | 0.069113 |
| 4 1 | 1 3 | 13 | | -0.213020 |
| 4 1 | 3 3 | 15 | | -0.048582 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.883749 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.250027 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.250027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.048292
Printed all double excitations greater than 0.194082
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= 0.370416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251136 6.833747
2 0.254134 6.915329
3 0.371671 10.113669
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= 0.371671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251112 6.833096
2 0.254110 6.914693
3 0.371637 10.112766
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.063845411716187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0583 %
Double Excitation Contribution : 17.9417 %
||T1||/||T2|| : 2.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.620410 |
| 3 2 | 1 1 | 19 | | 0.620410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119956 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114997 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119956 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114997 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.107892 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.107892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.181172
Printed all double excitations greater than 0.084715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3686 %
Double Excitation Contribution : 16.6314 %
||T1||/||T2|| : 2.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.625533 |
| 3 2 | 1 1 | 19 | | -0.625533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.114104 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114104 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114104 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.114104 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.108986 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.085202 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.108986 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.085202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.182613
Printed all double excitations greater than 0.081563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8981 %
Double Excitation Contribution : 94.1019 %
||T1||/||T2|| : 0.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.069544 |
| 3 2 | 1 1 | 19 | | 0.069544 |
| 4 1 | 1 3 | 13 | | -0.214337 |
| 4 1 | 3 3 | 15 | | -0.048759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.883412 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.250300 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.250300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.048572
Printed all double excitations greater than 0.194012
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= 0.254110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252978 6.883892
2 0.255863 6.962383
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= 0.255863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252949 6.883103
2 0.255835 6.961636
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.179647317140009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9445 %
Double Excitation Contribution : 17.0555 %
||T1||/||T2|| : 2.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.623993 |
| 3 2 | 1 1 | 19 | | 0.623993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082954 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114974 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109781 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114974 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109781 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.104756 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082821 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.104756 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.082821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.182148
Printed all double excitations greater than 0.082597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2588 %
Double Excitation Contribution : 15.7412 %
||T1||/||T2|| : 2.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.629098 |
| 3 2 | 1 1 | 19 | | -0.629098 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.108612 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.108612 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.108612 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.108612 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.105933 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.083470 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.105933 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.083470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.183585
Printed all double excitations greater than 0.079350
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252992 6.884256
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.182490983651050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9643 %
Double Excitation Contribution : 17.0357 %
||T1||/||T2|| : 2.2068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.624068 |
| 3 2 | 1 1 | 19 | | 0.624068 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082888 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114858 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109664 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114858 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109664 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.104714 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082786 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.104714 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.082786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.182169
Printed all double excitations greater than 0.082549
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.393443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2495844857 6.7915393323
2 0.2515433543 6.8448428600
3 0.3306291733 8.9968774661
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.185898256914868
@@ 4 2 -124.183939388257329
@@ 4 3 -124.104853569265856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6813 %
Double Excitation Contribution (+/-): 1.7641 % / 4.5546 %
||T1||/||T2|| : 3.8505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.662454 |
| 3 2 | 1 1 | 19 | | 0.662454 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059773 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.055064 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059773 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.055064 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.057480 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.058711 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.057480 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.058711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193578
Printed all double excitations greater than 0.050274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9159 %
Double Excitation Contribution (+/-): 1.8344 % / 5.2496 %
||T1||/||T2|| : 3.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.660317 |
| 3 2 | 1 1 | 19 | | -0.660317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.059718 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.063638 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056284 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.063638 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.056284 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.058317 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.059128 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.058317 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.059128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.192786
Printed all double excitations greater than 0.053232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9278 %
Double Excitation Contribution (+/-): 8.5111 % / 84.5611 %
||T1||/||T2|| : 0.2728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.180525 |
| 3 2 | 1 1 | 19 | | -0.180525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.258066 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.816233 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.253306 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.253306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.052641
Printed all double excitations greater than 0.192948
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= 0.330629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250446 6.814990
2 0.252529 6.871669
3 0.332856 9.057470
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= 0.332856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250403 6.813823
2 0.252491 6.870629
3 0.332780 9.055402
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.102702839377770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8898 %
Double Excitation Contribution (+/-): 1.7131 % / 4.3971 %
||T1||/||T2|| : 3.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.663323 |
| 3 2 | 1 1 | 19 | | 0.663323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057955 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053123 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.057955 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053123 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.056478 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.057760 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.056478 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.057760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193793
Printed all double excitations greater than 0.049438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1457 %
Double Excitation Contribution (+/-): 1.7785 % / 5.0759 %
||T1||/||T2|| : 3.6864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661281 |
| 3 2 | 1 1 | 19 | | -0.661281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.058479 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.061955 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.054408 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061955 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.054408 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.057253 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.058138 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.057253 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.058138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.193024
Printed all double excitations greater than 0.052362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9485 %
Double Excitation Contribution (+/-): 8.3406 % / 84.7109 %
||T1||/||T2|| : 0.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.180858 |
| 3 2 | 1 1 | 19 | | -0.180858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.255312 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.817766 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.254008 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.254008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.052720
Printed all double excitations greater than 0.192926
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= 0.252491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251412 6.841273
2 0.253640 6.901899
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= 0.253640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251424 6.841591
2 0.253652 6.902213
Converged root to diff. -0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.181831063558562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1319 %
Double Excitation Contribution (+/-): 1.6535 % / 4.2146 %
||T1||/||T2|| : 4.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.664332 |
| 3 2 | 1 1 | 19 | | 0.664332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055853 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.050895 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055853 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.050895 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.055307 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.056576 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.055307 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.056576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4110 %
Double Excitation Contribution (+/-): 1.7147 % / 4.8743 %
||T1||/||T2|| : 3.7652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.662383 |
| 3 2 | 1 1 | 19 | | -0.662383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.057083 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.059976 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.052246 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059976 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.052246 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.056055 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.056903 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.056055 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.056903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193299
Printed all double excitations greater than 0.051338
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251401 6.840978
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.184081421451566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1319 %
Double Excitation Contribution (+/-): 1.6535 % / 4.2146 %
||T1||/||T2|| : 4.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.664332 |
| 3 2 | 1 1 | 19 | | 0.664332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055853 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.050895 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055853 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.050895 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.055307 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.056576 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.055307 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.056576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048448
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0700958310
Total MP2 energy: -124.4068558855
Total CC2 energy: -124.4180641228
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2403862 | 6.54124 | 52758.677 | 90.97 |
| ^1A1 | 2 | 0.2439392 | 6.63792 | 53538.475 | 88.60 |
| ^1A1 | 3 | 0.3518748 | 9.57500 | 77227.585 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2322701 | 6.32039 | 50977.396 | 96.59 |
| ^3A1 | 2 | 0.2381869 | 6.48140 | 52275.991 | 96.35 |
| ^3A1 | 3 | 0.2566932 | 6.98498 | 56337.645 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2051976 | 5.58371 | 45035.671 | 94.87 |
| ^1B1 | 2 | 0.3597675 | 9.78977 | 78959.850 | 91.82 |
| ^1B1 | 3 | 0.3845135 | 10.46314 | 84390.947 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1094634 | 2.97865 | 24024.441 | 99.48 |
| ^3B1 | 2 | 0.3239045 | 8.81389 | 71088.815 | 97.19 |
| ^3B1 | 3 | 0.3462309 | 9.42142 | 75988.903 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2051976 | 5.58371 | 45035.671 | 94.87 |
| ^1B2 | 2 | 0.3597675 | 9.78977 | 78959.850 | 91.82 |
| ^1B2 | 3 | 0.3845135 | 10.46314 | 84390.947 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1094634 | 2.97865 | 24024.441 | 99.48 |
| ^3B2 | 2 | 0.3239045 | 8.81389 | 71088.815 | 97.19 |
| ^3B2 | 3 | 0.3462309 | 9.42142 | 75988.903 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2403860 | 6.54124 | 52758.637 | 88.96 |
| ^1A2 | 2 | 0.2420916 | 6.58765 | 53132.960 | 89.65 |
| ^1A2 | 3 | 0.5295107 | 14.40872 | 116214.168 | 89.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2381869 | 6.48140 | 52275.983 | 96.34 |
| ^3A2 | 2 | 0.2416734 | 6.57627 | 53041.187 | 96.09 |
| ^3A2 | 3 | 0.5304125 | 14.43326 | 116412.097 | 95.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1776779023
2 ^1A1 -124.1741248784
3 ^1A1 -124.0661893513
1 ^3A1 -124.1857940138
2 ^3A1 -124.1798771778
3 ^3A1 -124.1613709244
1 ^1B1 -124.2128665063
2 ^1B1 -124.0582965734
3 ^1B1 -124.0335506715
1 ^3B1 -124.3086007147
2 ^3B1 -124.0941596471
3 ^3B1 -124.0718332030
1 ^1B2 -124.2128665063
2 ^1B2 -124.0582965734
3 ^1B2 -124.0335506715
1 ^3B2 -124.3086007147
2 ^3B2 -124.0941596471
3 ^3B2 -124.0718332030
1 ^1A2 -124.1776780850
2 ^1A2 -124.1759725418
3 ^1A2 -123.8885534065
1 ^3A2 -124.1798772144
2 ^3A2 -124.1763906915
3 ^3A2 -123.8876515768
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4180641228
Total CCSD energy: -124.4186227837
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2722175 | 7.40742 | 59744.846 | 92.02 |
| ^1A1 | 2 | 0.2928041 | 7.96761 | 64263.074 | 92.59 |
| ^1A1 | 3 | 0.3650861 | 9.93450 | 80127.140 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2583872 | 7.03107 | 56709.435 | 97.88 |
| ^3A1 | 2 | 0.2614166 | 7.11351 | 57374.308 | 98.86 |
| ^3A1 | 3 | 0.2677455 | 7.28573 | 58763.352 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2101315 | 5.71797 | 46118.533 | 93.48 |
| ^1B1 | 2 | 0.3643630 | 9.91482 | 79968.435 | 90.97 |
| ^1B1 | 3 | 0.3903030 | 10.62069 | 85661.617 | 88.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1180593 | 3.21256 | 25911.013 | 99.34 |
| ^3B1 | 2 | 0.3322110 | 9.03992 | 72911.877 | 97.11 |
| ^3B1 | 3 | 0.3502644 | 9.53118 | 76874.155 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2101315 | 5.71797 | 46118.533 | 93.48 |
| ^1B2 | 2 | 0.3643630 | 9.91482 | 79968.435 | 90.97 |
| ^1B2 | 3 | 0.3903030 | 10.62069 | 85661.617 | 88.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1180593 | 3.21256 | 25911.013 | 99.34 |
| ^3B2 | 2 | 0.3322110 | 9.03992 | 72911.877 | 97.11 |
| ^3B2 | 3 | 0.3502644 | 9.53118 | 76874.155 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2722160 | 7.40737 | 59744.497 | 91.04 |
| ^1A2 | 2 | 0.2746019 | 7.47230 | 60268.142 | 92.39 |
| ^1A2 | 3 | 0.4168010 | 11.34173 | 91477.248 | 8.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2677457 | 7.28573 | 58763.380 | 97.29 |
| ^3A2 | 2 | 0.2717366 | 7.39433 | 59639.300 | 96.81 |
| ^3A2 | 3 | 0.3934425 | 10.70612 | 86350.653 | 6.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1464052342
2 ^1A1 -124.1258186715
3 ^1A1 -124.0535366656
1 ^3A1 -124.1602355829
2 ^3A1 -124.1572062007
3 ^3A1 -124.1508772479
1 ^1B1 -124.2084912860
2 ^1B1 -124.0542597802
3 ^1B1 -124.0283197345
1 ^3B1 -124.3005635189
2 ^3B1 -124.0864118248
3 ^3B1 -124.0683583581
1 ^1B2 -124.2084912860
2 ^1B2 -124.0542597802
3 ^1B2 -124.0283197345
1 ^3B2 -124.3005635189
2 ^3B2 -124.0864118248
3 ^3B2 -124.0683583581
1 ^1A2 -124.1464068252
2 ^1A2 -124.1440209203
3 ^1A2 -124.0018217697
1 ^3A2 -124.1508771203
2 ^3A2 -124.1468861360
3 ^3A2 -124.0251802560
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4186227837
Total CC3 energy: -124.4354827426
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2529902 | 6.88421 | 55524.930 | 85.44 |
| ^1A1 | 2 | 0.2640161 | 7.18424 | 57944.825 | 82.80 |
| ^1A1 | 3 | 0.3554322 | 9.67180 | 78008.346 | 87.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2451458 | 6.67076 | 53803.278 | 94.45 |
| ^3A1 | 2 | 0.2514203 | 6.84149 | 55180.375 | 94.13 |
| ^3A1 | 3 | 0.2576522 | 7.01107 | 56548.125 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2075907 | 5.64883 | 45560.884 | 91.45 |
| ^1B1 | 2 | 0.3522223 | 9.58446 | 77303.854 | 78.79 |
| ^1B1 | 3 | 0.3708974 | 10.09263 | 81402.570 | 76.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1198792 | 3.26208 | 26310.439 | 99.07 |
| ^3B1 | 2 | 0.3177969 | 8.64769 | 69748.355 | 92.12 |
| ^3B1 | 3 | 0.3439798 | 9.36017 | 75494.847 | 94.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2075907 | 5.64883 | 45560.884 | 91.45 |
| ^1B2 | 2 | 0.3522223 | 9.58446 | 77303.854 | 78.79 |
| ^1B2 | 3 | 0.3708974 | 10.09263 | 81402.570 | 76.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1198792 | 3.26208 | 26310.439 | 99.07 |
| ^3B2 | 2 | 0.3177969 | 8.64769 | 69748.355 | 92.12 |
| ^3B2 | 3 | 0.3439798 | 9.36017 | 75494.847 | 94.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2529918 | 6.88426 | 55525.273 | 82.96 |
| ^1A2 | 2 | 0.2558354 | 6.96164 | 56149.385 | 84.26 |
| ^1A2 | 3 | 0.3716373 | 10.11277 | 81564.965 | 5.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2514013 | 6.84098 | 55176.212 | 94.13 |
| ^3A2 | 2 | 0.2536517 | 6.90221 | 55670.108 | 93.41 |
| ^3A2 | 3 | 0.3327799 | 9.05540 | 73036.746 | 6.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1824925460
2 ^1A1 -124.1714666922
3 ^1A1 -124.0800505613
1 ^3A1 -124.1903369692
2 ^3A1 -124.1840624536
3 ^3A1 -124.1778305241
1 ^1B1 -124.2278920805
2 ^1B1 -124.0832604662
3 ^1B1 -124.0645853398
1 ^3B1 -124.3156035601
2 ^3B1 -124.1176858492
3 ^3B1 -124.0915029046
1 ^1B2 -124.2278920805
2 ^1B2 -124.0832604662
3 ^1B2 -124.0645853398
1 ^3B2 -124.3156035601
2 ^3B2 -124.1176858492
3 ^3B2 -124.0915029046
1 ^1A2 -124.1824909837
2 ^1A2 -124.1796473171
3 ^1A2 -124.0638454117
1 ^3A2 -124.1840814215
2 ^3A2 -124.1818310636
3 ^3A2 -124.1027028394
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16151.522 1670.860
Date and time (Linux) : Wed Oct 9 16:56:59 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 29 minutes 13 seconds
Total wall time used in DALTON: 27 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 16:56:59 2019
Host name : nazare087.cluster
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