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BSE-PES/Data/diatomics/BF/TZ/bf_bf-32.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:50:43 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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 0.63 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.17 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 15:50:43 2019
Host name : nazare079.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
-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 0.21 seconds
WALL time used in FORMSUP is 0.04 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 0.079
.-----------------------------------.
| --- 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 15:50:43 2019
Host name : nazare079.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 : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:50:43 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4315591398439693
Iter. 1: Coupled cluster CC2 energy : -124.4309350709136766
Iter. 2: Coupled cluster CC2 energy : -124.4379227891315480
Iter. 3: Coupled cluster CC2 energy : -124.4419042704984690
Iter. 4: Coupled cluster CC2 energy : -124.4426369664036685
Iter. 5: Coupled cluster CC2 energy : -124.4427542779090885
Iter. 6: Coupled cluster CC2 energy : -124.4428515606631862
Iter. 7: Coupled cluster CC2 energy : -124.4428803540218240
Iter. 8: Coupled cluster CC2 energy : -124.4428721411467365
Iter. 9: Coupled cluster CC2 energy : -124.4428715623361512
Iter. 10: Coupled cluster CC2 energy : -124.4428716387831315
Iter. 11: Coupled cluster CC2 energy : -124.4428713678442904
Iter. 12: Coupled cluster CC2 energy : -124.4428712303879507
Iter. 13: Coupled cluster CC2 energy : -124.4428711204326987
Iter. 14: Coupled cluster CC2 energy : -124.4428710538996228
Iter. 15: Coupled cluster CC2 energy : -124.4428710305136576
Iter. 16: Coupled cluster CC2 energy : -124.4428710197054642
Iter. 17: Coupled cluster CC2 energy : -124.4428710202500241
CC2 energy converged to within 0.10D-07 is -124.442871020250
Final 2-norm of the CC vector function: 2.11137596D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0700958310
Total MP2 energy: -124.4315591398
Total CC2 energy: -124.4428710203
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2401903164 6.5359109825
2 0.2437169812 6.6318764130
3 0.3515040896 9.5649128346
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.202680703871479
@@ 1 2 -124.199154039082742
@@ 1 3 -124.091366930608899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9599 %
Double Excitation Contribution : 9.0401 %
||T1||/||T2|| : 3.1720
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 | 136 | | -0.655637 |
| 3 3 | 1 1 | 151 | | 0.655637 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.104527 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.104527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190746
Printed all double excitations greater than 0.060133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5937 %
Double Excitation Contribution : 11.4063 %
||T1||/||T2|| : 2.7870
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 | 136 | | 0.628826 |
| 3 3 | 1 1 | 151 | | 0.628826 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.101793 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.171670 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.101793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.188248
Printed all double excitations greater than 0.067546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0851 %
Double Excitation Contribution : 4.9149 %
||T1||/||T2|| : 4.3985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.910361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.044484 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.046653 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.048232 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.063328 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.063328 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.051205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.195023
Printed all double excitations greater than 0.044339
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2320822384 6.3152789585
2 0.2379973359 6.4762369470
3 0.2564057739 6.9771560264
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.210788781809100
@@ 1 2 -124.204873684392339
@@ 1 3 -124.186465246380308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5843 %
Double Excitation Contribution (+/-): 1.7799 % / 1.6357 %
||T1||/||T2|| : 5.3176
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 | 136 | | 0.673590 |
| 3 3 | 1 1 | 151 | | 0.673590 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.080756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3408 %
Double Excitation Contribution (+/-): 1.0990 % / 2.5602 %
||T1||/||T2|| : 5.1311
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 | 136 | | 0.674554 |
| 3 3 | 1 1 | 151 | | -0.674554 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.090064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2069 %
Double Excitation Contribution (+/-): 0.2366 % / 0.5565 %
||T1||/||T2|| : 11.1844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.883104 |
| 1 1 | 3 5 | 111 | | 0.434663 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.019777 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.020675 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.019777 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.020675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017811
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2045316868 5.5655903125
2 0.3596463209 9.7864742171
3 0.3834511730 10.4342371937
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.238339333454064
@@ 2 2 -124.083224699373190
@@ 2 3 -124.059419847269638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8898 %
Double Excitation Contribution : 5.1102 %
||T1||/||T2|| : 4.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.229516 |
| 2 1 | 1 5 | 61 | | 0.914837 |
| 2 1 | 2 5 | 62 | | -0.209857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049600 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073546 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064414 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.059909 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.057709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8144 %
Double Excitation Contribution : 8.1856 %
||T1||/||T2|| : 3.3491
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 | 76 | | -0.864233 |
| 1 2 | 3 1 | 78 | | -0.268488 |
| 2 1 | 1 4 | 46 | | -0.268736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | -0.064323 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.077462 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.065542 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.117942 |
| 1 1 2 1 | 19 8 1 5 | 94 116 | 12514 | -0.057292 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | 0.098439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2431 %
Double Excitation Contribution : 7.7569 %
||T1||/||T2|| : 3.4484
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 | 76 | | -0.304858 |
| 2 1 | 1 4 | 46 | | 0.841398 |
| 2 1 | 1 5 | 61 | | 0.270214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074193 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.066508 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061269 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059954 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064511 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.075475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055702
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1091521610 2.9701813906
2 0.3235559390 8.8044049685
3 0.3461765367 9.4199427450
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.333718859241074
@@ 2 2 -124.119315081289542
@@ 2 3 -124.096694483535288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4752 %
Double Excitation Contribution (+/-): 0.1270 % / 0.3978 %
||T1||/||T2|| : 13.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937751 |
| 2 1 | 2 5 | 62 | | -0.314614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.014591 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.018028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1797 %
Double Excitation Contribution (+/-): 0.7684 % / 2.0519 %
||T1||/||T2|| : 5.8701
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 | 76 | | -0.246279 |
| 2 1 | 1 4 | 46 | | 0.898992 |
| 2 1 | 2 4 | 47 | | -0.254705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045031 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042309 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.044069 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.033872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3624 %
Double Excitation Contribution (+/-): 0.6915 % / 1.9460 %
||T1||/||T2|| : 6.0757
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 | 76 | | 0.893021 |
| 1 2 | 3 1 | 78 | | 0.296964 |
| 2 1 | 1 4 | 46 | | 0.231610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.032586 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.033224 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056406 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.043724 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.049716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032481
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2045316868 5.5655903125
2 0.3596463209 9.7864742171
3 0.3834511730 10.4342371937
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.238339333454064
@@ 3 2 -124.083224699373204
@@ 3 3 -124.059419847269638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8898 %
Double Excitation Contribution : 5.1102 %
||T1||/||T2|| : 4.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.229516 |
| 3 1 | 1 5 | 61 | | 0.914837 |
| 3 1 | 2 5 | 62 | | -0.209857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049600 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064414 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073546 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.059909 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.057709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8144 %
Double Excitation Contribution : 8.1856 %
||T1||/||T2|| : 3.3491
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 | 82 | | -0.864233 |
| 1 3 | 3 1 | 84 | | -0.268488 |
| 3 1 | 1 4 | 46 | | -0.268736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | -0.064323 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | 0.098439 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.117942 |
| 3 1 1 1 | 4 18 2 5 | 19 126 | 13519 | -0.057292 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.077462 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.065542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2431 %
Double Excitation Contribution : 7.7569 %
||T1||/||T2|| : 3.4484
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 | 82 | | -0.304858 |
| 3 1 | 1 4 | 46 | | 0.841398 |
| 3 1 | 1 5 | 61 | | 0.270214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.066508 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074193 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061269 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059954 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.075475 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.064511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055702
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1091521610 2.9701813906
2 0.3235559390 8.8044049685
3 0.3461765367 9.4199427450
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.333718859241074
@@ 3 2 -124.119315081289542
@@ 3 3 -124.096694483535302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4752 %
Double Excitation Contribution (+/-): 0.1270 % / 0.3978 %
||T1||/||T2|| : 13.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937751 |
| 3 1 | 2 5 | 62 | | -0.314614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.018028 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.014591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1797 %
Double Excitation Contribution (+/-): 0.7684 % / 2.0519 %
||T1||/||T2|| : 5.8701
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 | 82 | | -0.246279 |
| 3 1 | 1 4 | 46 | | 0.898992 |
| 3 1 | 2 4 | 47 | | -0.254705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.044069 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045031 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.033872 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3624 %
Double Excitation Contribution (+/-): 0.6915 % / 1.9460 %
||T1||/||T2|| : 6.0757
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 | 82 | | 0.893021 |
| 1 3 | 3 1 | 84 | | 0.296964 |
| 3 1 | 1 4 | 46 | | 0.231610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.032586 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.049716 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056406 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.033224 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.043724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032481
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2401901171 6.5359055587
2 0.2418974912 6.5823655716
3 0.5294805561 14.4078988448
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.202680903192359
@@ 4 2 -124.200973529083285
@@ 4 3 -123.913390464111458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9541 %
Double Excitation Contribution : 11.0459 %
||T1||/||T2|| : 2.8378
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 | 46 | | 0.648347 |
| 3 2 | 1 1 | 31 | | 0.648388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099474 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099468 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.107261 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.107267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.188631
Printed all double excitations greater than 0.066471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6442 %
Double Excitation Contribution : 10.3558 %
||T1||/||T2|| : 2.9422
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 | 46 | | 0.650985 |
| 3 2 | 1 1 | 31 | | -0.650931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.095657 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095665 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.095666 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.095656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.189361
Printed all double excitations greater than 0.064361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2287 %
Double Excitation Contribution : 10.7713 %
||T1||/||T2|| : 2.8782
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 | 47 | | 0.647457 |
| 3 2 | 2 1 | 32 | | 0.647286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.103344 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.103318 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.094206 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.094229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.188922
Printed all double excitations greater than 0.065639
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2379973223 6.4762365768
2 0.2414716348 6.5707774309
3 0.5303793973 14.4323575557
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.204873697994771
@@ 4 2 -124.201399385430719
@@ 4 3 -123.912491622996455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3408 %
Double Excitation Contribution (+/-): 1.0990 % / 2.5602 %
||T1||/||T2|| : 5.1311
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 | 46 | | 0.674522 |
| 3 2 | 1 1 | 31 | | 0.674584 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043002 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042998 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047062 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0835 %
Double Excitation Contribution (+/-): 1.1229 % / 2.7936 %
||T1||/||T2|| : 4.9531
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 | 46 | | 0.674131 |
| 3 2 | 1 1 | 31 | | -0.674107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.045438 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045440 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053561 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.053559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8115 %
Double Excitation Contribution (+/-): 1.3829 % / 2.8056 %
||T1||/||T2|| : 4.7828
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 | 47 | | 0.671774 |
| 3 2 | 2 1 | 32 | | 0.671745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.040951 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.052812 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.052811 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.048082 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.040952 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.048083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040932
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4428710202500241
Iter. 1: Coupled cluster CCSD energy : -124.4289361661640783
Iter. 2: Coupled cluster CCSD energy : -124.4377314841986504
Iter. 3: Coupled cluster CCSD energy : -124.4440090853547076
Iter. 4: Coupled cluster CCSD energy : -124.4432910974518052
Iter. 5: Coupled cluster CCSD energy : -124.4434182343103714
Iter. 6: Coupled cluster CCSD energy : -124.4432746590201759
Iter. 7: Coupled cluster CCSD energy : -124.4432236000068457
Iter. 8: Coupled cluster CCSD energy : -124.4432215264474451
Iter. 9: Coupled cluster CCSD energy : -124.4432242745156003
Iter. 10: Coupled cluster CCSD energy : -124.4432228590388405
Iter. 11: Coupled cluster CCSD energy : -124.4432234468926310
Iter. 12: Coupled cluster CCSD energy : -124.4432232629247039
Iter. 13: Coupled cluster CCSD energy : -124.4432232774387472
Iter. 14: Coupled cluster CCSD energy : -124.4432231550371455
Iter. 15: Coupled cluster CCSD energy : -124.4432231381509411
Iter. 16: Coupled cluster CCSD energy : -124.4432231589938453
Iter. 17: Coupled cluster CCSD energy : -124.4432231577685570
CCSD energy converged to within 0.10D-07 is -124.443223157769
Final 2-norm of the CC vector function: 4.06385177D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4428710203
Total CCSD energy: -124.4432231578
+--------------------------------------------+
! 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: 27462
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 0.2722307685 7.4077760365
2 0.2927113764 7.9650817263
3 0.3648966680 9.9293434299
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.170992389227962
@@ 1 2 -124.150511781351398
@@ 1 3 -124.078326489769609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0779 %
Double Excitation Contribution : 7.9221 %
||T1||/||T2|| : 3.4092
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 | 136 | | -0.660378 |
| 3 3 | 1 1 | 151 | | 0.660378 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.068134 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.058509 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.068134 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.058509 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.061603 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.061603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6342 %
Double Excitation Contribution : 7.3658 %
||T1||/||T2|| : 3.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.389560 |
| 2 2 | 1 1 | 136 | | 0.585276 |
| 3 3 | 1 1 | 151 | | 0.585276 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.056267 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.056267 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.192493
Printed all double excitations greater than 0.054280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4238 %
Double Excitation Contribution : 8.5762 %
||T1||/||T2|| : 3.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.797193 |
| 2 2 | 1 1 | 136 | | 0.310853 |
| 3 3 | 1 1 | 151 | | 0.310853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083409 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.077302 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.078279 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.077302 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.078279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058570
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.2582416201 7.0271119438
2 0.2609898019 7.1018937744
3 0.2677088803 7.2847291987
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.184981537658686
@@ 1 2 -124.182233355866870
@@ 1 3 -124.175514277451200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0048 %
Double Excitation Contribution (+/-): 0.7122 % / 1.2830 %
||T1||/||T2|| : 7.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.558263 |
| 1 1 | 3 5 | 111 | | 0.286566 |
| 2 2 | 1 1 | 136 | | 0.516682 |
| 3 3 | 1 1 | 151 | | 0.516682 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.030342 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.030342 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.032010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8239 %
Double Excitation Contribution (+/-): 0.2788 % / 0.8973 %
||T1||/||T2|| : 9.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.825666 |
| 1 1 | 3 5 | 111 | | 0.413538 |
| 2 2 | 1 1 | 136 | | -0.234657 |
| 3 3 | 1 1 | 151 | | -0.234657 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.023097 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.023097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3018 %
Double Excitation Contribution (+/-): 0.7796 % / 1.9186 %
||T1||/||T2|| : 6.0051
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 | 136 | | 0.678077 |
| 3 3 | 1 1 | 151 | | -0.678077 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.035684 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.035933 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.035684 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.035933 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.049352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032853
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2093869416 5.6977085153
2 0.3644171236 9.9162943619
3 0.3896356372 10.6025250252
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.233836216210960
@@ 2 2 -124.078806034208824
@@ 2 3 -124.053587520589929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5540 %
Double Excitation Contribution : 6.4460 %
||T1||/||T2|| : 3.8097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.195416 |
| 2 1 | 1 5 | 61 | | 0.913350 |
| 2 1 | 2 5 | 62 | | -0.217266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.069174 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.078255 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072281 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060979 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193447
Printed all double excitations greater than 0.050778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0280 %
Double Excitation Contribution : 8.9720 %
||T1||/||T2|| : 3.1852
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 | 76 | | -0.842687 |
| 1 2 | 3 1 | 78 | | -0.320641 |
| 2 1 | 1 4 | 46 | | -0.268045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.069402 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.111582 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.084653 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.076985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3886 %
Double Excitation Contribution : 11.6114 %
||T1||/||T2|| : 2.7590
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 | 76 | | -0.307447 |
| 2 1 | 1 4 | 46 | | 0.830970 |
| 2 1 | 1 5 | 61 | | 0.212405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.149522 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121376 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.084531 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.073884 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.188030
Printed all double excitations greater than 0.068151
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1173581875 3.1934787295
2 0.3320595342 9.0357995655
3 0.3503096851 9.5324114341
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.325864970297133
@@ 2 2 -124.111163623577241
@@ 2 3 -124.092913472656434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5584 %
||T1||/||T2|| : 12.3107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936527 |
| 2 1 | 2 5 | 62 | | -0.314822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017527 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.018958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1349 %
Double Excitation Contribution (+/-): 0.4735 % / 2.3915 %
||T1||/||T2|| : 5.8226
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 | 76 | | -0.343592 |
| 2 1 | 1 4 | 46 | | 0.858744 |
| 2 1 | 2 4 | 47 | | -0.243968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.053548 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041545 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.048455 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.046366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5859 %
Double Excitation Contribution (+/-): 0.3793 % / 2.0347 %
||T1||/||T2|| : 6.3580
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 | 76 | | 0.845407 |
| 1 2 | 3 1 | 78 | | 0.333225 |
| 2 1 | 1 4 | 46 | | 0.332866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.043586 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.038380 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.037317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.031075
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2093869416 5.6977085153
2 0.3644171236 9.9162943619
3 0.3896356372 10.6025250252
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.233836216210960
@@ 3 2 -124.078806034208810
@@ 3 3 -124.053587520589915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5540 %
Double Excitation Contribution : 6.4460 %
||T1||/||T2|| : 3.8097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.195416 |
| 3 1 | 1 5 | 61 | | 0.913350 |
| 3 1 | 2 5 | 62 | | -0.217266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.069174 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.060979 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.078255 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072281 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193447
Printed all double excitations greater than 0.050778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0280 %
Double Excitation Contribution : 8.9720 %
||T1||/||T2|| : 3.1852
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 | 82 | | -0.842687 |
| 1 3 | 3 1 | 84 | | -0.320641 |
| 3 1 | 1 4 | 46 | | -0.268045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.069402 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.076985 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.111582 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.084653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3886 %
Double Excitation Contribution : 11.6114 %
||T1||/||T2|| : 2.7590
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 | 82 | | -0.307447 |
| 3 1 | 1 4 | 46 | | 0.830970 |
| 3 1 | 1 5 | 61 | | 0.212405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.149522 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121376 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089342 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.084531 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.073884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.188030
Printed all double excitations greater than 0.068151
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1173581875 3.1934787295
2 0.3320595342 9.0357995655
3 0.3503096851 9.5324114341
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.325864970297118
@@ 3 2 -124.111163623577227
@@ 3 3 -124.092913472656420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5584 %
||T1||/||T2|| : 12.3107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936527 |
| 3 1 | 2 5 | 62 | | -0.314822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017527 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.018958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1349 %
Double Excitation Contribution (+/-): 0.4735 % / 2.3915 %
||T1||/||T2|| : 5.8226
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 | 82 | | -0.343592 |
| 3 1 | 1 4 | 46 | | 0.858744 |
| 3 1 | 2 4 | 47 | | -0.243968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.053548 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041545 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.048455 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.046366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5859 %
Double Excitation Contribution (+/-): 0.3793 % / 2.0347 %
||T1||/||T2|| : 6.3580
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 | 82 | | 0.845407 |
| 1 3 | 3 1 | 84 | | 0.333225 |
| 3 1 | 1 4 | 46 | | 0.332866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.037317 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.043586 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.038380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.031075
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.2722292561 7.4077348821
2 0.2745694515 7.4714148370
3 0.4181709950 11.3790116112
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.170993901626986
@@ 4 2 -124.168653706270874
@@ 4 3 -124.025052162741176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1013 %
Double Excitation Contribution : 8.8987 %
||T1||/||T2|| : 3.1996
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 | 46 | | 0.656865 |
| 3 2 | 1 1 | 31 | | 0.656865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.074656 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.067779 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064717 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.067779 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.190894
Printed all double excitations greater than 0.059661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4258 %
Double Excitation Contribution : 7.5742 %
||T1||/||T2|| : 3.4933
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 | 46 | | 0.661753 |
| 3 2 | 1 1 | 31 | | -0.661753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.068824 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.058864 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.055277 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.055277 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.055277 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.068824 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.058864 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.055277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7223 %
Double Excitation Contribution : 91.2777 %
||T1||/||T2|| : 0.3091
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 | 46 | | 0.076062 |
| 3 2 | 1 1 | 31 | | 0.076062 |
| 4 1 | 1 5 | 25 | | -0.267364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.844571 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.253429 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.253429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.059067
Printed all double excitations greater than 0.191079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.2677070387 7.2846790867
2 0.2717501233 7.3946970155
3 0.3947912944 10.7428175943
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.175516119034654
@@ 4 2 -124.171473034423045
@@ 4 3 -124.048431863383513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3017 %
Double Excitation Contribution (+/-): 0.7795 % / 1.9187 %
||T1||/||T2|| : 6.0050
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 | 46 | | 0.678075 |
| 3 2 | 1 1 | 31 | | 0.678075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.035678 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.035937 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.035678 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.035937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8348 %
Double Excitation Contribution (+/-): 0.7886 % / 2.3766 %
||T1||/||T2|| : 5.5311
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 | 46 | | 0.677286 |
| 3 2 | 1 1 | 31 | | -0.677286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.043473 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.035818 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.036012 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.035818 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.036012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4115 %
Double Excitation Contribution (+/-): 3.4905 % / 90.0979 %
||T1||/||T2|| : 0.2617
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 | 46 | | 0.175240 |
| 3 2 | 1 1 | 31 | | -0.175240 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.839219 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.269498 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.269498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.050642
Printed all double excitations greater than 0.193482
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4432231577685570
Iter. 1: Coupled cluster CC3 energy : -124.4598016465412513
Iter. 2: Coupled cluster CC3 energy : -124.4587743698821356
Iter. 3: Coupled cluster CC3 energy : -124.4599606399369662
Iter. 4: Coupled cluster CC3 energy : -124.4605255776342005
Iter. 5: Coupled cluster CC3 energy : -124.4605142087124676
Iter. 6: Coupled cluster CC3 energy : -124.4604679312960371
Iter. 7: Coupled cluster CC3 energy : -124.4604820526785716
Iter. 8: Coupled cluster CC3 energy : -124.4604804640615470
Iter. 9: Coupled cluster CC3 energy : -124.4604806166989590
Iter. 10: Coupled cluster CC3 energy : -124.4604808688636552
Iter. 11: Coupled cluster CC3 energy : -124.4604808761007035
CC3 energy converged to within 0.10D-07 is -124.460480876101
Final 2-norm of the CC vector function: 2.42120938D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4432231578
Total CC3 energy: -124.4604808761
+--------------------------------------------+
! 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: 27462
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= 0.364897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2509442607 6.8285406928
2 0.2607469736 7.0952860792
3 0.3549258102 9.6580225882
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.209536615414066
@@ 1 2 -124.199733902539734
@@ 1 3 -124.105555065869922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7567 %
Double Excitation Contribution : 15.2433 %
||T1||/||T2|| : 2.3580
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 | 136 | | -0.630309 |
| 3 3 | 1 1 | 151 | | 0.630309 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.109322 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.085872 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.109322 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.085872 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.119118 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.119118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.184127
Printed all double excitations greater than 0.078085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5570 %
Double Excitation Contribution : 18.4430 %
||T1||/||T2|| : 2.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.314151 |
| 2 2 | 1 1 | 136 | | 0.561125 |
| 3 3 | 1 1 | 151 | | 0.561125 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.100108 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.100108 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.116508 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.214954 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.116508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.180618
Printed all double excitations greater than 0.085891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6595 %
Double Excitation Contribution : 12.3405 %
||T1||/||T2|| : 2.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.852392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.089060 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077526 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.108160 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.096076 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.108160 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.096076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8845
Printed all single excitations greater than 0.187253
Printed all double excitations greater than 0.070258
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= 0.354926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251110 6.833061
2 0.261062 7.103869
3 0.354997 9.659969
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.105483531104483
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 : 84.8200 %
Double Excitation Contribution : 15.1800 %
||T1||/||T2|| : 2.3638
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 | 136 | | -0.630556 |
| 3 3 | 1 1 | 151 | | 0.630556 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.109034 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.085695 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.109034 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.085695 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.118613 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.184196
Printed all double excitations greater than 0.077923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6907 %
Double Excitation Contribution : 18.3093 %
||T1||/||T2|| : 2.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.314493 |
| 2 2 | 1 1 | 136 | | 0.561627 |
| 3 3 | 1 1 | 151 | | 0.561627 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.099762 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.099762 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.115915 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.213526 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.115915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9067
Printed all single excitations greater than 0.180766
Printed all double excitations greater than 0.085579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6852 %
Double Excitation Contribution : 12.3148 %
||T1||/||T2|| : 2.6684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.852104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.089049 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077177 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.107991 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.096014 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.107991 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.096014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8842
Printed all single excitations greater than 0.187281
Printed all double excitations greater than 0.070185
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= 0.261062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252595 6.873465
2 0.263738 7.176685
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= 0.263738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252557 6.872412
2 0.263672 7.174876
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.196809038859925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3678 %
Double Excitation Contribution : 14.6322 %
||T1||/||T2|| : 2.4154
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 | 136 | | -0.632786 |
| 3 3 | 1 1 | 151 | | 0.632786 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.106401 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.084190 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.106401 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.084190 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.114458 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.114458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.184789
Printed all double excitations greater than 0.076504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7890 %
Double Excitation Contribution : 17.2110 %
||T1||/||T2|| : 2.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.317302 |
| 2 2 | 1 1 | 136 | | 0.565683 |
| 3 3 | 1 1 | 151 | | 0.565683 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.096661 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.096661 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110918 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.201813 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.110918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.181977
Printed all double excitations greater than 0.082972
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252716 6.876763
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252716 6.876742
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 -124.207765250062295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4278 %
Double Excitation Contribution : 14.5722 %
||T1||/||T2|| : 2.4212
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 | 136 | | -0.633023 |
| 3 3 | 1 1 | 151 | | 0.633023 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.106145 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.084025 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.106145 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.084025 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.113973 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.184854
Printed all double excitations greater than 0.076347
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.267709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2446637269 6.6576386746
2 0.2509590848 6.8289440778
3 0.2570680410 6.9951772324
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.215817149211901
@@ 1 2 -124.209521791287571
@@ 1 3 -124.203412835078211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3908 %
Double Excitation Contribution (+/-): 2.8697 % / 2.7395 %
||T1||/||T2|| : 4.1022
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 | 136 | | 0.662004 |
| 3 3 | 1 1 | 151 | | 0.662004 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055947 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054897 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055947 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054897 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.098632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0848 %
Double Excitation Contribution (+/-): 1.6659 % / 4.2493 %
||T1||/||T2|| : 3.9882
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 | 136 | | 0.663891 |
| 3 3 | 1 1 | 151 | | -0.663891 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055456 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.056691 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.055456 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.056691 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.107611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.193995
Printed all double excitations greater than 0.048642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4590 %
Double Excitation Contribution (+/-): 0.3085 % / 1.2325 %
||T1||/||T2|| : 7.9933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.880959 |
| 1 1 | 3 5 | 111 | | 0.432970 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030177 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
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= 0.257068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244758 6.660198
2 0.251075 6.832090
3 0.257114 6.996432
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.203366725084734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4189 %
Double Excitation Contribution (+/-): 2.8497 % / 2.7314 %
||T1||/||T2|| : 4.1131
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 | 136 | | 0.662087 |
| 3 3 | 1 1 | 151 | | 0.662087 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055812 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054780 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055812 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054780 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.098054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194339
Printed all double excitations greater than 0.047249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1139 %
Double Excitation Contribution (+/-): 1.6586 % / 4.2275 %
||T1||/||T2|| : 3.9986
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 | 136 | | 0.664010 |
| 3 3 | 1 1 | 151 | | -0.664010 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055318 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.056577 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.055318 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.056577 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.107050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194025
Printed all double excitations greater than 0.048523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.3080 % / 1.2311 %
||T1||/||T2|| : 7.9984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.880948 |
| 1 1 | 3 5 | 111 | | 0.432973 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030133 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
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= 0.251075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244819 6.661868
2 0.251148 6.834089
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.209332730915392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4355 %
Double Excitation Contribution (+/-): 2.8382 % / 2.7264 %
||T1||/||T2|| : 4.1196
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 | 136 | | 0.662155 |
| 3 3 | 1 1 | 151 | | 0.662155 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055728 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054694 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055728 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054694 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.097727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1311 %
Double Excitation Contribution (+/-): 1.6541 % / 4.2148 %
||T1||/||T2|| : 4.0049
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 | 136 | | 0.664085 |
| 3 3 | 1 1 | 151 | | -0.664085 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055224 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.056497 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.055224 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.056497 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.106738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.194042
Printed all double excitations greater than 0.048452
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244878 6.663479
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 -124.215602516843745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4521 %
Double Excitation Contribution (+/-): 2.8266 % / 2.7212 %
||T1||/||T2|| : 4.1261
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 | 136 | | 0.662221 |
| 3 3 | 1 1 | 151 | | 0.662221 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055645 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054610 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055645 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054610 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.097401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047108
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.389636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2060104418 5.6058292820
2 0.3514036383 9.5621794154
3 0.3698724071 10.0647401791
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.254470434341059
@@ 2 2 -124.109077237771331
@@ 2 3 -124.090608468970274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1976 %
Double Excitation Contribution : 8.8024 %
||T1||/||T2|| : 3.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.199867 |
| 2 1 | 1 5 | 61 | | 0.901143 |
| 2 1 | 2 5 | 62 | | -0.210490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078405 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069884 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067039 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.094605 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.085723 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064685 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0545 %
Double Excitation Contribution : 21.9455 %
||T1||/||T2|| : 1.8859
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 | 76 | | -0.667268 |
| 1 2 | 3 1 | 78 | | -0.268047 |
| 2 1 | 1 4 | 46 | | -0.483624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.137962 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.098255 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.140319 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.099263 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.214276 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.108763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.176697
Printed all double excitations greater than 0.093692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9965 %
Double Excitation Contribution : 23.0035 %
||T1||/||T2|| : 1.8295
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 | 76 | | -0.513567 |
| 1 2 | 3 1 | 78 | | -0.216353 |
| 2 1 | 1 4 | 46 | | 0.622876 |
| 2 1 | 1 5 | 61 | | 0.203215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.157853 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121014 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.157304 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.096876 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.104368 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.156225 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.111866 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.110788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.175495
Printed all double excitations greater than 0.095924
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= 0.369872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206095 5.608138
2 0.351670 9.569440
3 0.370197 10.073566
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= 0.370197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206094 5.608100
2 0.351666 9.569319
3 0.370192 10.073424
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 -124.090289360226279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2356 %
Double Excitation Contribution : 8.7644 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.199780 |
| 2 1 | 1 5 | 61 | | 0.901352 |
| 2 1 | 2 5 | 62 | | -0.210582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.077919 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069344 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067130 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.094375 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.085553 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064652 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3602 %
Double Excitation Contribution : 21.6398 %
||T1||/||T2|| : 1.9029
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 | 76 | | -0.672100 |
| 1 2 | 3 1 | 78 | | -0.269848 |
| 2 1 | 1 4 | 46 | | -0.479370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.136707 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095839 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.140540 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.099519 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.210804 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.108761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.177043
Printed all double excitations greater than 0.093037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1627 %
Double Excitation Contribution : 22.8373 %
||T1||/||T2|| : 1.8382
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 | 76 | | -0.509482 |
| 1 2 | 3 1 | 78 | | -0.214626 |
| 2 1 | 1 4 | 46 | | 0.627714 |
| 2 1 | 1 5 | 61 | | 0.204119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.158991 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121856 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.155797 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.095594 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.104566 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.155996 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.109799 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.109998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.175685
Printed all double excitations greater than 0.095577
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= 0.351666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206172 5.610217
2 0.351906 9.575836
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= 0.351906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206171 5.610189
2 0.351902 9.575751
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 -124.108578475637898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2698 %
Double Excitation Contribution : 8.7302 %
||T1||/||T2|| : 3.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.199692 |
| 2 1 | 1 5 | 61 | | 0.901546 |
| 2 1 | 2 5 | 62 | | -0.210650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.077487 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068867 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067206 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.094171 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.085406 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064621 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6285 %
Double Excitation Contribution : 21.3715 %
||T1||/||T2|| : 1.9181
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 | 76 | | -0.676428 |
| 1 2 | 3 1 | 78 | | -0.271416 |
| 2 1 | 1 4 | 46 | | -0.475433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.135721 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.093697 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.140742 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.099756 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.207640 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.108742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.177345
Printed all double excitations greater than 0.092459
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206739 5.625644
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206737 5.625591
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 -124.253744222051012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5069 %
Double Excitation Contribution : 8.4931 %
||T1||/||T2|| : 3.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.199126 |
| 2 1 | 1 5 | 61 | | 0.902865 |
| 2 1 | 2 5 | 62 | | -0.211215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074395 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065504 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067765 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.092719 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.084348 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064398 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191319
Printed all double excitations greater than 0.058286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.350310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1189204473 3.2359899821
2 0.3168661758 8.6223672524
3 0.3438065841 9.3554530528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.341560428793585
@@ 2 2 -124.143614700318253
@@ 2 3 -124.116674292041466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0268 %
Double Excitation Contribution (+/-): 0.1635 % / 0.8098 %
||T1||/||T2|| : 10.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937495 |
| 2 1 | 2 5 | 62 | | -0.308112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021484 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020709 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8326 %
Double Excitation Contribution (+/-): 1.6745 % / 6.4929 %
||T1||/||T2|| : 3.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.886538 |
| 2 1 | 2 4 | 47 | | -0.255762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080735 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058139 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.090186 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.110543 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.076344 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.065363 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.080555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7334 %
Double Excitation Contribution (+/-): 0.9343 % / 4.3323 %
||T1||/||T2|| : 4.2412
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 | 76 | | 0.873202 |
| 1 2 | 3 1 | 78 | | 0.366757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.069854 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.056491 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.066276 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.052595 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.060223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194662
Printed all double excitations greater than 0.045898
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= 0.343807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118930 3.236239
2 0.316985 8.625590
3 0.343848 9.356572
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.116633174939182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0280 %
Double Excitation Contribution (+/-): 0.1632 % / 0.8088 %
||T1||/||T2|| : 10.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937497 |
| 2 1 | 2 5 | 62 | | -0.308119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021438 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020712 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8867 %
Double Excitation Contribution (+/-): 1.6591 % / 6.4542 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.886621 |
| 2 1 | 2 4 | 47 | | -0.255819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080605 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058090 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.089485 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.109809 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.076199 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.065275 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.080100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7529 %
Double Excitation Contribution (+/-): 0.9293 % / 4.3178 %
||T1||/||T2|| : 4.2495
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 | 76 | | 0.873081 |
| 1 2 | 3 1 | 78 | | 0.366603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.069735 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.056414 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.066118 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.052406 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.060046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045813
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= 0.316985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118966 3.237232
2 0.317409 8.637150
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= 0.317409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118966 3.237235
2 0.317411 8.637183
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 -124.143070245343537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0340 %
Double Excitation Contribution (+/-): 0.1618 % / 0.8043 %
||T1||/||T2|| : 10.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937483 |
| 2 1 | 2 5 | 62 | | -0.308232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021257 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020630 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020706 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1112 %
Double Excitation Contribution (+/-): 1.5895 % / 6.2992 %
||T1||/||T2|| : 3.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.887121 |
| 2 1 | 2 4 | 47 | | -0.255967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080749 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058222 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.086276 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.106571 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.075812 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.065012 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.077457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056174
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119208 3.243808
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119208 3.243810
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 -124.341273060755839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0714 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7752 %
||T1||/||T2|| : 10.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937400 |
| 2 1 | 2 5 | 62 | | -0.308919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.020178 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020541 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020671 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.020765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019273
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.389636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2060104418 5.6058292820
2 0.3514036383 9.5621794154
3 0.3698724071 10.0647401791
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.254470434341073
@@ 3 2 -124.109077237771331
@@ 3 3 -124.090608468970274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1976 %
Double Excitation Contribution : 8.8024 %
||T1||/||T2|| : 3.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.199867 |
| 3 1 | 1 5 | 61 | | 0.901143 |
| 3 1 | 2 5 | 62 | | -0.210490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069884 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078405 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067039 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064685 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.094605 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.085723 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0545 %
Double Excitation Contribution : 21.9455 %
||T1||/||T2|| : 1.8859
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 | 82 | | -0.667268 |
| 1 3 | 3 1 | 84 | | -0.268047 |
| 3 1 | 1 4 | 46 | | -0.483624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.137962 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.214276 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.108763 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.098255 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.140319 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.099263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.176697
Printed all double excitations greater than 0.093692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9965 %
Double Excitation Contribution : 23.0035 %
||T1||/||T2|| : 1.8295
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 | 82 | | -0.513567 |
| 1 3 | 3 1 | 84 | | -0.216353 |
| 3 1 | 1 4 | 46 | | 0.622876 |
| 3 1 | 1 5 | 61 | | 0.203215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.157853 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121014 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.156225 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.104368 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.157304 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.096876 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.110788 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.111866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.175495
Printed all double excitations greater than 0.095924
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= 0.369872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206095 5.608138
2 0.351670 9.569440
3 0.370197 10.073566
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= 0.370197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206094 5.608100
2 0.351666 9.569319
3 0.370192 10.073424
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 -124.090289360226294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2356 %
Double Excitation Contribution : 8.7644 %
||T1||/||T2|| : 3.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.199780 |
| 3 1 | 1 5 | 61 | | 0.901352 |
| 3 1 | 2 5 | 62 | | -0.210582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069344 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.077919 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067130 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064652 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.094375 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.085553 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3602 %
Double Excitation Contribution : 21.6398 %
||T1||/||T2|| : 1.9029
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 | 82 | | -0.672100 |
| 1 3 | 3 1 | 84 | | -0.269848 |
| 3 1 | 1 4 | 46 | | -0.479370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.136707 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.210804 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.108761 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.095839 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.140540 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.099519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.177043
Printed all double excitations greater than 0.093037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1627 %
Double Excitation Contribution : 22.8373 %
||T1||/||T2|| : 1.8382
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 | 82 | | -0.509482 |
| 1 3 | 3 1 | 84 | | -0.214626 |
| 3 1 | 1 4 | 46 | | 0.627714 |
| 3 1 | 1 5 | 61 | | 0.204119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.158991 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121856 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.155996 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.104566 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.155797 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.095594 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.109998 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.109799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.175685
Printed all double excitations greater than 0.095577
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= 0.351666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206172 5.610217
2 0.351906 9.575836
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= 0.351906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206171 5.610189
2 0.351902 9.575751
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 -124.108578475637913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2698 %
Double Excitation Contribution : 8.7302 %
||T1||/||T2|| : 3.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.199692 |
| 3 1 | 1 5 | 61 | | 0.901546 |
| 3 1 | 2 5 | 62 | | -0.210650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068867 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.077487 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067206 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064621 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.094171 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.085406 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6285 %
Double Excitation Contribution : 21.3715 %
||T1||/||T2|| : 1.9181
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 | 82 | | -0.676428 |
| 1 3 | 3 1 | 84 | | -0.271416 |
| 3 1 | 1 4 | 46 | | -0.475433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.135721 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.207640 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.108742 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.093697 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.140742 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.099756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.177345
Printed all double excitations greater than 0.092459
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206739 5.625644
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206737 5.625591
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 -124.253744222051026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5069 %
Double Excitation Contribution : 8.4931 %
||T1||/||T2|| : 3.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.199126 |
| 3 1 | 1 5 | 61 | | 0.902865 |
| 3 1 | 2 5 | 62 | | -0.211215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065504 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074395 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067765 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064398 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.092719 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.084348 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191319
Printed all double excitations greater than 0.058286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.350310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1189204473 3.2359899821
2 0.3168661758 8.6223672524
3 0.3438065841 9.3554530528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.341560428793599
@@ 3 2 -124.143614700318267
@@ 3 3 -124.116674292041466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0268 %
Double Excitation Contribution (+/-): 0.1635 % / 0.8098 %
||T1||/||T2|| : 10.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937495 |
| 3 1 | 2 5 | 62 | | -0.308112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021484 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020709 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8326 %
Double Excitation Contribution (+/-): 1.6745 % / 6.4929 %
||T1||/||T2|| : 3.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.886538 |
| 3 1 | 2 4 | 47 | | -0.255762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080735 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058139 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.076344 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.065363 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.110543 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.090186 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.080555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7334 %
Double Excitation Contribution (+/-): 0.9343 % / 4.3323 %
||T1||/||T2|| : 4.2412
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 | 82 | | 0.873202 |
| 1 3 | 3 1 | 84 | | 0.366757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.060223 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.066276 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.069854 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.056491 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.052595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194662
Printed all double excitations greater than 0.045898
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= 0.343807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118930 3.236239
2 0.316985 8.625590
3 0.343848 9.356572
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.116633174939182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0280 %
Double Excitation Contribution (+/-): 0.1632 % / 0.8088 %
||T1||/||T2|| : 10.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937497 |
| 3 1 | 2 5 | 62 | | -0.308119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021438 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020712 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8867 %
Double Excitation Contribution (+/-): 1.6591 % / 6.4542 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.886621 |
| 3 1 | 2 4 | 47 | | -0.255819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080605 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058090 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.076199 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.065275 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.109809 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.089485 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.080100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7529 %
Double Excitation Contribution (+/-): 0.9293 % / 4.3178 %
||T1||/||T2|| : 4.2495
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 | 82 | | 0.873081 |
| 1 3 | 3 1 | 84 | | 0.366603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.060046 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.066118 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.069735 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.056414 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.052406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045813
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= 0.316985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118966 3.237232
2 0.317409 8.637150
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= 0.317409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118966 3.237235
2 0.317411 8.637183
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 -124.143070245343537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0340 %
Double Excitation Contribution (+/-): 0.1618 % / 0.8043 %
||T1||/||T2|| : 10.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937483 |
| 3 1 | 2 5 | 62 | | -0.308232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021257 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020630 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020706 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1112 %
Double Excitation Contribution (+/-): 1.5895 % / 6.2992 %
||T1||/||T2|| : 3.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.887121 |
| 3 1 | 2 4 | 47 | | -0.255967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080749 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058222 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.075812 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.065012 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.106571 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.086276 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.077457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056174
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119208 3.243808
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119208 3.243810
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 -124.341273060755853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0714 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7752 %
||T1||/||T2|| : 10.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937400 |
| 3 1 | 2 5 | 62 | | -0.308919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.020178 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020541 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020671 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.020765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019273
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.418171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2499920764 6.8026304409
2 0.2530402319 6.8855749703
3 0.3690872610 10.0433752655
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.210488799681116
@@ 4 2 -124.207440644219972
@@ 4 3 -124.091393615121120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6230 %
Double Excitation Contribution : 18.3770 %
||T1||/||T2|| : 2.1075
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 | 46 | | 0.618416 |
| 3 2 | 1 1 | 31 | | 0.618416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.109176 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.117480 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.117480 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.122311 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.109176 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.122311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.180691
Printed all double excitations greater than 0.085737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9388 %
Double Excitation Contribution : 17.0612 %
||T1||/||T2|| : 2.2048
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 | 46 | | 0.623563 |
| 3 2 | 1 1 | 31 | | -0.623563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.110225 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.085980 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.116726 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.116726 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.116726 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.110225 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.085980 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.116726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.182141
Printed all double excitations greater than 0.082610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7734 %
Double Excitation Contribution : 94.2266 %
||T1||/||T2|| : 0.2475
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 | 46 | | 0.069506 |
| 3 2 | 1 1 | 31 | | 0.069506 |
| 4 1 | 1 5 | 25 | | -0.211469 |
| 4 1 | 3 5 | 27 | | -0.048385 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.883354 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.251272 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.251272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.048056
Printed all double excitations greater than 0.194141
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= 0.369087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250873 6.826604
2 0.253864 6.907989
3 0.370420 10.079631
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= 0.370420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250848 6.825913
2 0.253839 6.907310
3 0.370384 10.078669
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.090096578490730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0470 %
Double Excitation Contribution : 17.9530 %
||T1||/||T2|| : 2.1378
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 | 46 | | 0.620134 |
| 3 2 | 1 1 | 31 | | 0.620134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.084823 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.107729 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.115014 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.115014 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119966 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.107729 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.181160
Printed all double excitations greater than 0.084742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3649 %
Double Excitation Contribution : 16.6351 %
||T1||/||T2|| : 2.2386
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 | 46 | | 0.625284 |
| 3 2 | 1 1 | 31 | | -0.625284 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.108826 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.085208 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.114122 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.114122 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.114122 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.108826 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.085208 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.114122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.182609
Printed all double excitations greater than 0.081572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8444 %
Double Excitation Contribution : 94.1556 %
||T1||/||T2|| : 0.2491
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 | 46 | | 0.069960 |
| 3 2 | 1 1 | 31 | | 0.069960 |
| 4 1 | 1 5 | 25 | | -0.212850 |
| 4 1 | 3 5 | 27 | | -0.048571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.882989 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.251552 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.251552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.048350
Printed all double excitations greater than 0.194068
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= 0.253839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252700 6.876325
2 0.255581 6.954724
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= 0.255581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252672 6.875568
2 0.255553 6.953948
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.204927965131233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9294 %
Double Excitation Contribution : 17.0706 %
||T1||/||T2|| : 2.2041
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 | 46 | | 0.623699 |
| 3 2 | 1 1 | 31 | | 0.623699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.083182 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.104620 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.082832 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.109838 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.109838 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.115023 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.104620 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082832 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.115023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.182131
Printed all double excitations greater than 0.082633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2495 %
Double Excitation Contribution : 15.7505 %
||T1||/||T2|| : 2.3128
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 | 46 | | 0.628827 |
| 3 2 | 1 1 | 31 | | -0.628827 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.105788 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.083482 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.108675 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.108675 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.108675 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.105788 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.083482 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.108675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.183575
Printed all double excitations greater than 0.079374
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252717 6.876779
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.207763875995596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9483 %
Double Excitation Contribution : 17.0517 %
||T1||/||T2|| : 2.2056
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 | 46 | | 0.623771 |
| 3 2 | 1 1 | 31 | | 0.623771 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.083147 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.104578 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.082795 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.109726 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.109726 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.114911 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.104578 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082795 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.114911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.182152
Printed all double excitations greater than 0.082587
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.394791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2492821295 6.7833118030
2 0.2512251396 6.8361837956
3 0.3293367488 8.9617088062
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.211198746584188
@@ 4 2 -124.209255736545273
@@ 4 3 -124.131144127294888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6706 %
Double Excitation Contribution (+/-): 1.7664 % / 4.5629 %
||T1||/||T2|| : 3.8470
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 | 46 | | 0.662171 |
| 3 2 | 1 1 | 31 | | 0.662171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.057415 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.058679 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.055152 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.055152 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059866 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.057415 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.058679 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8954 %
Double Excitation Contribution (+/-): 1.8363 % / 5.2683 %
||T1||/||T2|| : 3.6160
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 | 46 | | 0.659998 |
| 3 2 | 1 1 | 31 | | -0.659998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.060301 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.058231 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.059110 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.056372 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056372 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.063720 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.058231 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.059110 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.063720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192765
Printed all double excitations greater than 0.053309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0874 %
Double Excitation Contribution (+/-): 8.3546 % / 84.5580 %
||T1||/||T2|| : 0.2762
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 | 46 | | 0.182532 |
| 3 2 | 1 1 | 31 | | -0.182532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.255433 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.815834 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.254596 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.254596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.053244
Printed all double excitations greater than 0.192782
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= 0.329337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250181 6.807760
2 0.252257 6.864250
3 0.331655 9.024801
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= 0.331655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250145 6.806782
2 0.252217 6.863165
3 0.331576 9.022652
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.128904488776683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8893 %
Double Excitation Contribution (+/-): 1.7129 % / 4.3977 %
||T1||/||T2|| : 3.9198
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 | 46 | | 0.663090 |
| 3 2 | 1 1 | 31 | | 0.663090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.056361 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.057668 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053130 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053130 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.057970 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.056361 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.057668 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.193793
Printed all double excitations greater than 0.049440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1362 %
Double Excitation Contribution (+/-): 1.7785 % / 5.0853 %
||T1||/||T2|| : 3.6836
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 | 46 | | 0.661002 |
| 3 2 | 1 1 | 31 | | -0.661002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.058984 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.057142 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.058058 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.054411 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.054411 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061965 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.057142 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.058058 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.061965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193014
Printed all double excitations greater than 0.052398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1074 %
Double Excitation Contribution (+/-): 8.1778 % / 84.7148 %
||T1||/||T2|| : 0.2766
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 | 46 | | 0.182858 |
| 3 2 | 1 1 | 31 | | -0.182858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.252551 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.817408 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.255325 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.255325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.053319
Printed all double excitations greater than 0.192762
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= 0.252217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251140 6.833862
2 0.253356 6.894178
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= 0.253356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251151 6.834178
2 0.253368 6.894490
Converged root to diff. -0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.207113028422782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1284 %
Double Excitation Contribution (+/-): 1.6541 % / 4.2174 %
||T1||/||T2|| : 4.0039
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 | 46 | | 0.664080 |
| 3 2 | 1 1 | 31 | | 0.664080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.055211 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.056512 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.050922 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.050922 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055888 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.055211 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.056512 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.055888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3995 %
Double Excitation Contribution (+/-): 1.7154 % / 4.8851 %
||T1||/||T2|| : 3.7617
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 | 46 | | 0.662096 |
| 3 2 | 1 1 | 31 | | -0.662096 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.057579 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.055960 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.056833 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.052273 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.052273 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.060008 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.055960 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.056833 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.060008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.193287
Printed all double excitations greater than 0.051383
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251129 6.833568
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.209351869261241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1284 %
Double Excitation Contribution (+/-): 1.6541 % / 4.2174 %
||T1||/||T2|| : 4.0039
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 | 46 | | 0.664080 |
| 3 2 | 1 1 | 31 | | 0.664080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.055211 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.056512 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.050922 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.050922 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055888 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.055211 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.056512 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.055888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048463
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0700958310
Total MP2 energy: -124.4315591398
Total CC2 energy: -124.4428710203
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2401903 | 6.53591 | 52715.681 | 90.96 |
| ^1A1 | 2 | 0.2437170 | 6.63188 | 53489.694 | 88.59 |
| ^1A1 | 3 | 0.3515041 | 9.56491 | 77146.230 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2320822 | 6.31528 | 50936.163 | 96.58 |
| ^3A1 | 2 | 0.2379973 | 6.47624 | 52234.377 | 96.34 |
| ^3A1 | 3 | 0.2564058 | 6.97716 | 56274.562 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2045317 | 5.56559 | 44889.516 | 94.89 |
| ^1B1 | 2 | 0.3596463 | 9.78647 | 78933.243 | 91.81 |
| ^1B1 | 3 | 0.3834512 | 10.43424 | 84157.804 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1091522 | 2.97018 | 23956.130 | 99.48 |
| ^3B1 | 2 | 0.3235559 | 8.80440 | 71012.320 | 97.18 |
| ^3B1 | 3 | 0.3461765 | 9.41994 | 75976.967 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2045317 | 5.56559 | 44889.516 | 94.89 |
| ^1B2 | 2 | 0.3596463 | 9.78647 | 78933.243 | 91.81 |
| ^1B2 | 3 | 0.3834512 | 10.43424 | 84157.804 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1091522 | 2.97018 | 23956.130 | 99.48 |
| ^3B2 | 2 | 0.3235559 | 8.80440 | 71012.320 | 97.18 |
| ^3B2 | 3 | 0.3461765 | 9.41994 | 75976.967 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2401901 | 6.53591 | 52715.637 | 88.95 |
| ^1A2 | 2 | 0.2418975 | 6.58237 | 53090.362 | 89.64 |
| ^1A2 | 3 | 0.5294806 | 14.40790 | 116207.549 | 89.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2379973 | 6.47624 | 52234.374 | 96.34 |
| ^3A2 | 2 | 0.2414716 | 6.57078 | 52996.898 | 96.08 |
| ^3A2 | 3 | 0.5303794 | 14.43236 | 116404.822 | 95.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2026807039
2 ^1A1 -124.1991540391
3 ^1A1 -124.0913669306
1 ^3A1 -124.2107887818
2 ^3A1 -124.2048736844
3 ^3A1 -124.1864652464
1 ^1B1 -124.2383393335
2 ^1B1 -124.0832246994
3 ^1B1 -124.0594198473
1 ^3B1 -124.3337188592
2 ^3B1 -124.1193150813
3 ^3B1 -124.0966944835
1 ^1B2 -124.2383393335
2 ^1B2 -124.0832246994
3 ^1B2 -124.0594198473
1 ^3B2 -124.3337188592
2 ^3B2 -124.1193150813
3 ^3B2 -124.0966944835
1 ^1A2 -124.2026809032
2 ^1A2 -124.2009735291
3 ^1A2 -123.9133904641
1 ^3A2 -124.2048736980
2 ^3A2 -124.2013993854
3 ^3A2 -123.9124916230
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4428710203
Total CCSD energy: -124.4432231578
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2722308 | 7.40778 | 59747.747 | 92.08 |
| ^1A1 | 2 | 0.2927114 | 7.96508 | 64242.721 | 92.63 |
| ^1A1 | 3 | 0.3648967 | 9.92934 | 80085.561 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2582416 | 7.02711 | 56677.484 | 98.00 |
| ^3A1 | 2 | 0.2609898 | 7.10189 | 57280.640 | 98.82 |
| ^3A1 | 3 | 0.2677089 | 7.28473 | 58755.307 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2093869 | 5.69771 | 45955.121 | 93.55 |
| ^1B1 | 2 | 0.3644171 | 9.91629 | 79980.313 | 91.03 |
| ^1B1 | 3 | 0.3896356 | 10.60253 | 85515.137 | 88.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1173582 | 3.19348 | 25757.145 | 99.34 |
| ^3B1 | 2 | 0.3320595 | 9.03580 | 72878.643 | 97.13 |
| ^3B1 | 3 | 0.3503097 | 9.53241 | 76884.088 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2093869 | 5.69771 | 45955.121 | 93.55 |
| ^1B2 | 2 | 0.3644171 | 9.91629 | 79980.313 | 91.03 |
| ^1B2 | 3 | 0.3896356 | 10.60253 | 85515.137 | 88.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1173582 | 3.19348 | 25757.145 | 99.34 |
| ^3B2 | 2 | 0.3320595 | 9.03580 | 72878.643 | 97.13 |
| ^3B2 | 3 | 0.3503097 | 9.53241 | 76884.088 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2722293 | 7.40773 | 59747.415 | 91.10 |
| ^1A2 | 2 | 0.2745695 | 7.47141 | 60261.029 | 92.43 |
| ^1A2 | 3 | 0.4181710 | 11.37901 | 91777.924 | 8.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2677070 | 7.28468 | 58754.903 | 97.30 |
| ^3A2 | 2 | 0.2717501 | 7.39470 | 59642.258 | 96.83 |
| ^3A2 | 3 | 0.3947913 | 10.74282 | 86646.673 | 6.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1709923892
2 ^1A1 -124.1505117814
3 ^1A1 -124.0783264898
1 ^3A1 -124.1849815377
2 ^3A1 -124.1822333559
3 ^3A1 -124.1755142775
1 ^1B1 -124.2338362162
2 ^1B1 -124.0788060342
3 ^1B1 -124.0535875206
1 ^3B1 -124.3258649703
2 ^3B1 -124.1111636236
3 ^3B1 -124.0929134727
1 ^1B2 -124.2338362162
2 ^1B2 -124.0788060342
3 ^1B2 -124.0535875206
1 ^3B2 -124.3258649703
2 ^3B2 -124.1111636236
3 ^3B2 -124.0929134727
1 ^1A2 -124.1709939016
2 ^1A2 -124.1686537063
3 ^1A2 -124.0250521627
1 ^3A2 -124.1755161190
2 ^3A2 -124.1714730344
3 ^3A2 -124.0484318634
Total SCF energy: -124.0700958310
Total RSTAR energy: -124.4432231578
Total CC3 energy: -124.4604808761
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2527156 | 6.87674 | 55464.668 | 85.43 |
| ^1A1 | 2 | 0.2636718 | 7.17488 | 57869.279 | 82.79 |
| ^1A1 | 3 | 0.3549973 | 9.65997 | 77912.911 | 87.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2448784 | 6.66348 | 53744.587 | 94.45 |
| ^3A1 | 2 | 0.2511481 | 6.83409 | 55120.646 | 94.13 |
| ^3A1 | 3 | 0.2571142 | 6.99643 | 56430.033 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2067367 | 5.62559 | 45373.451 | 91.51 |
| ^1B1 | 2 | 0.3519024 | 9.57575 | 77233.649 | 78.63 |
| ^1B1 | 3 | 0.3701915 | 10.07342 | 81247.646 | 77.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1192078 | 3.24381 | 26163.091 | 99.07 |
| ^3B1 | 2 | 0.3174106 | 8.63718 | 69663.581 | 92.11 |
| ^3B1 | 3 | 0.3438477 | 9.35657 | 75465.847 | 94.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2067367 | 5.62559 | 45373.451 | 91.51 |
| ^1B2 | 2 | 0.3519024 | 9.57575 | 77233.649 | 78.63 |
| ^1B2 | 3 | 0.3701915 | 10.07342 | 81247.646 | 77.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1192078 | 3.24381 | 26163.091 | 99.07 |
| ^3B2 | 2 | 0.3174106 | 8.63718 | 69663.581 | 92.11 |
| ^3B2 | 3 | 0.3438477 | 9.35657 | 75465.847 | 94.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2527170 | 6.87678 | 55464.970 | 82.95 |
| ^1A2 | 2 | 0.2555529 | 6.95395 | 56087.380 | 84.25 |
| ^1A2 | 3 | 0.3703843 | 10.07867 | 81289.956 | 5.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2511290 | 6.83357 | 55116.446 | 94.13 |
| ^3A2 | 2 | 0.2533678 | 6.89449 | 55607.814 | 93.40 |
| ^3A2 | 3 | 0.3315764 | 9.02265 | 72772.605 | 7.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2077652501
2 ^1A1 -124.1968090389
3 ^1A1 -124.1054835311
1 ^3A1 -124.2156025168
2 ^3A1 -124.2093327309
3 ^3A1 -124.2033667251
1 ^1B1 -124.2537442221
2 ^1B1 -124.1085784756
3 ^1B1 -124.0902893602
1 ^3B1 -124.3412730608
2 ^3B1 -124.1430702453
3 ^3B1 -124.1166331749
1 ^1B2 -124.2537442221
2 ^1B2 -124.1085784756
3 ^1B2 -124.0902893602
1 ^3B2 -124.3412730608
2 ^3B2 -124.1430702453
3 ^3B2 -124.1166331749
1 ^1A2 -124.2077638760
2 ^1A2 -124.2049279651
3 ^1A2 -124.0900965785
1 ^3A2 -124.2093518693
2 ^3A2 -124.2071130284
3 ^3A2 -124.1289044888
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 31361.546 3179.778
Date and time (Linux) : Wed Oct 9 16:43:43 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 42 minutes 43 seconds
Total wall time used in DALTON: 53 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 16:43:43 2019
Host name : nazare079.cluster
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